CID 135521878

Schembl9519352

Structural Information

Molecular Formula
C13H12ClN5
SMILES
CN=C1CN=C(C2=C(N1)C=CC(=C2)Cl)C3=CNN=C3
InChI
InChI=1S/C13H12ClN5/c1-15-12-7-16-13(8-5-17-18-6-8)10-4-9(14)2-3-11(10)19-12/h2-6H,7H2,1H3,(H,15,19)(H,17,18)
InChIKey
GPWOJYKSDKXMSD-UHFFFAOYSA-N
Compound name
7-chloro-N-methyl-5-(1H-pyrazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

273.07812 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.08540 162.0
[M+Na]+ 296.06734 171.9
[M-H]- 272.07084 164.6
[M+NH4]+ 291.11194 175.1
[M+K]+ 312.04128 168.5
[M+H-H2O]+ 256.07538 150.6
[M+HCOO]- 318.07632 175.5
[M+CH3COO]- 332.09197 172.2
[M+Na-2H]- 294.05279 166.7
[M]+ 273.07757 157.9
[M]- 273.07867 157.9
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