CID 135428089

13127-22-5

Structural Information

Molecular Formula
C15H11ClN2O3
SMILES
C1=CC(=CC=C1C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)O
InChI
InChI=1S/C15H11ClN2O3/c16-9-3-6-12-11(7-9)13(18-15(21)14(20)17-12)8-1-4-10(19)5-2-8/h1-7,15,19,21H,(H,17,20)
InChIKey
UIFQJBPWTSSGTA-UHFFFAOYSA-N
Compound name
7-chloro-3-hydroxy-5-(4-hydroxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

302.0458 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.053076 165.3
[M+Na]+ 325.035018 175.4
[M-H]- 301.038524 168.3
[M+NH4]+ 320.079623 177.4
[M+K]+ 341.008958 173.4
[M+H-H2O]+ 285.043060 157.9
[M+HCOO]- 347.044001 176.8
[M+CH3COO]- 361.059651 175.5
[M+Na-2H]- 323.020466 169.4
[M]+ 302.04525142 162.4
[M]- 302.04634858 162.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe