PubChemLite - 1332713-64-0 (C25H29ClN6O)

Structural Information

Molecular Formula

SMILES

CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)COC(C)C)Cl

InChI

InChI=1S/C25H29ClN6O/c1-4-5-10-23-27-24(26)22(16-33-17(2)3)32(23)15-18-11-13-19(14-12-18)20-8-6-7-9-21(20)25-28-30-31-29-25/h6-9,11-14,17H,4-5,10,15-16H2,1-3H3,(H,28,29,30,31)

InChIKey

XDTUSKVHHYIRIG-UHFFFAOYSA-N

Compound name

5-[2-[4-[[2-butyl-4-chloro-5-(propan-2-yloxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole

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]+	465.21642	211.8
[M+Na]+	487.19836	220.5
[M-H]-	463.20186	216.4
[M+NH4]+	482.24296	215.5
[M+K]+	503.17230	211.1
[M+H-H2O]+	447.20640	198.0
[M+HCOO]-	509.20734	222.4
[M+CH3COO]-	523.22299	218.6
[M+Na-2H]-	485.18381	207.8
[M]+	464.20859	217.9
[M]-	464.20969	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.21642

211.8

[M+Na]+

487.19836

220.5

[M-H]-

463.20186

216.4

[M+NH4]+

482.24296

215.5

[M+K]+

503.17230

211.1

[M+H-H2O]+

447.20640

198.0

[M+HCOO]-

509.20734

222.4

[M+CH3COO]-

523.22299

218.6

[M+Na-2H]-

485.18381

207.8

[M]+

464.20859

217.9

[M]-

464.20969

217.9

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

1332713-64-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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