CID 135554478

Vufb-12325

Structural Information

Molecular Formula
C19H21ClN4O
SMILES
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=C2C=C(C=C4)OC
InChI
InChI=1S/C19H21ClN4O/c1-23-7-9-24(10-8-23)19-15-12-14(25-2)4-6-16(15)21-17-5-3-13(20)11-18(17)22-19/h3-6,11-12,21H,7-10H2,1-2H3
InChIKey
YHPVUSHCFXFIIT-UHFFFAOYSA-N
Compound name
3-chloro-8-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

356.14038 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.14766 186.1
[M+Na]+ 379.12960 195.4
[M-H]- 355.13310 188.5
[M+NH4]+ 374.17420 195.6
[M+K]+ 395.10354 191.5
[M+H-H2O]+ 339.13764 174.3
[M+HCOO]- 401.13858 192.9
[M+CH3COO]- 415.15423 194.0
[M+Na-2H]- 377.11505 189.5
[M]+ 356.13983 182.7
[M]- 356.14093 182.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe