CID 135499480

3h-1,4-benzodiazepin-2-amine, 7-chloro-n-methyl-5-(1h-pyrrol-3-yl)-

Structural Information

Molecular Formula
C14H13ClN4
SMILES
CN=C1CN=C(C2=C(N1)C=CC(=C2)Cl)C3=CNC=C3
InChI
InChI=1S/C14H13ClN4/c1-16-13-8-18-14(9-4-5-17-7-9)11-6-10(15)2-3-12(11)19-13/h2-7,17H,8H2,1H3,(H,16,19)
InChIKey
AXILWGLLAOMDNL-UHFFFAOYSA-N
Compound name
7-chloro-N-methyl-5-(1H-pyrrol-3-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.0829 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.09018 162.2
[M+Na]+ 295.07212 171.6
[M-H]- 271.07562 165.9
[M+NH4]+ 290.11672 176.6
[M+K]+ 311.04606 168.1
[M+H-H2O]+ 255.08016 152.3
[M+HCOO]- 317.08110 176.7
[M+CH3COO]- 331.09675 172.7
[M+Na-2H]- 293.05757 166.4
[M]+ 272.08235 158.0
[M]- 272.08345 158.0
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

No patent data available for this compound.