CID 457994

Mls003106439

Structural Information

Molecular Formula
C14H12ClN3O
SMILES
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CN3
InChI
InChI=1S/C14H12ClN3O/c1-18-12-5-4-9(15)7-10(12)14(17-8-13(18)19)11-3-2-6-16-11/h2-7,16H,8H2,1H3
InChIKey
AWJJERBMJMDPDY-UHFFFAOYSA-N
Compound name
7-chloro-1-methyl-5-(1H-pyrrol-2-yl)-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

26
Patents

273.0669 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.07418 160.1
[M+Na]+ 296.05612 170.9
[M-H]- 272.05962 164.2
[M+NH4]+ 291.10072 175.0
[M+K]+ 312.03006 167.9
[M+H-H2O]+ 256.06416 150.9
[M+HCOO]- 318.06510 173.7
[M+CH3COO]- 332.08075 171.4
[M+Na-2H]- 294.04157 163.2
[M]+ 273.06635 158.2
[M]- 273.06745 158.2
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