PubChemLite - 61326-37-2 (C24H22F4N4S)

Structural Information

Molecular Formula

SMILES

CCC1=CC2=C(S1)NC3=C(C=C(C=C3)F)N=C2N4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F

InChI

InChI=1S/C24H22F4N4S/c1-2-18-14-19-22(29-21-13-16(25)6-7-20(21)30-23(19)33-18)32-10-8-31(9-11-32)17-5-3-4-15(12-17)24(26,27)28/h3-7,12-14,30H,2,8-11H2,1H3

InChIKey

RARVKBCNOWDWLW-UHFFFAOYSA-N

Compound name

2-ethyl-7-fluoro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-10H-thieno[2,3-b][1,5]benzodiazepine

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]+	475.15740	209.2
[M+Na]+	497.13934	218.0
[M-H]-	473.14284	210.7
[M+NH4]+	492.18394	215.6
[M+K]+	513.11328	211.9
[M+H-H2O]+	457.14738	195.9
[M+HCOO]-	519.14832	211.0
[M+CH3COO]-	533.16397	214.5
[M+Na-2H]-	495.12479	205.7
[M]+	474.14957	201.6
[M]-	474.15067	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.15740

209.2

[M+Na]+

497.13934

218.0

[M-H]-

473.14284

210.7

[M+NH4]+

492.18394

215.6

[M+K]+

513.11328

211.9

[M+H-H2O]+

457.14738

195.9

[M+HCOO]-

519.14832

211.0

[M+CH3COO]-

533.16397

214.5

[M+Na-2H]-

495.12479

205.7

[M]+

474.14957

201.6

[M]-

474.15067

201.6

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

61326-37-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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