CID 27452

Dtxsid80864622

Structural Information

Molecular Formula
C19H18ClN3O
SMILES
C1CC1CN=C2CN(C(=C3C=C(C=CC3=N2)Cl)C4=CC=CC=C4)O
InChI
InChI=1S/C19H18ClN3O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)23(24)12-18(22-17)21-11-13-6-7-13/h1-5,8-10,13,24H,6-7,11-12H2
InChIKey
CDAZYPQZWWYWDX-UHFFFAOYSA-N
Compound name
7-chloro-N-(cyclopropylmethyl)-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-imine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

3373
Patents

339.11383 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.121106 177.3
[M+Na]+ 362.103048 187.6
[M-H]- 338.106554 186.0
[M+NH4]+ 357.147653 185.0
[M+K]+ 378.076988 184.7
[M+H-H2O]+ 322.111090 168.0
[M+HCOO]- 384.112031 194.3
[M+CH3COO]- 398.127681 187.3
[M+Na-2H]- 360.088496 182.4
[M]+ 339.11328142 178.9
[M]- 339.11437858 178.9
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