CID 135422895

139339-45-0

Structural Information

Molecular Formula
C14H13ClN4
SMILES
CN=C1CN=C(C2=C(N1)C=CC(=C2)Cl)C3=CC=CN3
InChI
InChI=1S/C14H13ClN4/c1-16-13-8-18-14(12-3-2-6-17-12)10-7-9(15)4-5-11(10)19-13/h2-7,17H,8H2,1H3,(H,16,19)
InChIKey
LEAKQIXYSHIHCW-UHFFFAOYSA-N
Compound name
7-chloro-N-methyl-5-(1H-pyrrol-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

28
References

549
Patents

272.0829 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.09018 160.5
[M+Na]+ 295.07212 172.5
[M+NH4]+ 290.11672 167.7
[M+K]+ 311.04606 167.8
[M-H]- 271.07562 163.1
[M+Na-2H]- 293.05757 167.2
[M]+ 272.08235 163.1
[M]- 272.08345 163.1
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