PubChemLite - 3ft8 (C20H18FN5O)

Structural Information

Molecular Formula

SMILES

CC1=C\2C(=NC(=N1)N)C[C@@H](C/C2=N\O)C3=C(C=C(C=C3)F)C4=CN=CC=C4

InChI

InChI=1S/C20H18FN5O/c1-11-19-17(25-20(22)24-11)7-13(8-18(19)26-27)15-5-4-14(21)9-16(15)12-3-2-6-23-10-12/h2-6,9-10,13,27H,7-8H2,1H3,(H2,22,24,25)/b26-18+/t13-/m0/s1

InChIKey

KYIXUSLGFINPTC-WVFAEZDRSA-N

Compound name

(NE)-N-[(7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	364.15682	189.6
[M+Na]+	386.13876	198.4
[M-H]-	362.14226	194.8
[M+NH4]+	381.18336	198.1
[M+K]+	402.11270	190.3
[M+H-H2O]+	346.14680	176.7
[M+HCOO]-	408.14774	206.5
[M+CH3COO]-	422.16339	198.1
[M+Na-2H]-	384.12421	193.1
[M]+	363.14899	185.2
[M]-	363.15009	185.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.15682

189.6

[M+Na]+

386.13876

198.4

[M-H]-

362.14226

194.8

[M+NH4]+

381.18336

198.1

[M+K]+

402.11270

190.3

[M+H-H2O]+

346.14680

176.7

[M+HCOO]-

408.14774

206.5

[M+CH3COO]-

422.16339

198.1

[M+Na-2H]-

384.12421

193.1

[M]+

363.14899

185.2

[M]-

363.15009

185.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3ft8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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