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

1
Patents

302.0458 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.05308 165.3
[M+Na]+ 325.03502 175.4
[M-H]- 301.03852 168.3
[M+NH4]+ 320.07962 177.4
[M+K]+ 341.00896 173.4
[M+H-H2O]+ 285.04306 157.9
[M+HCOO]- 347.04400 176.8
[M+CH3COO]- 361.05965 175.5
[M+Na-2H]- 323.02047 169.4
[M]+ 302.04525 162.4
[M]- 302.04635 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

No literature data available for this compound.

Patent stripe

patents stripe