CID 135482270

Schembl9422507

Structural Information

Molecular Formula
C12H11ClN6
SMILES
CN=C1CN=C(C2=C(N1)C=CC(=C2)Cl)C3=NNN=C3
InChI
InChI=1S/C12H11ClN6/c1-14-11-6-15-12(10-5-16-19-18-10)8-4-7(13)2-3-9(8)17-11/h2-5H,6H2,1H3,(H,14,17)(H,16,18,19)
InChIKey
DWYWULSPJAELJL-UHFFFAOYSA-N
Compound name
7-chloro-N-methyl-5-(2H-triazol-4-yl)-1,3-dihydro-1,4-benzodiazepin-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

274.07336 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.08064 161.9
[M+Na]+ 297.06258 172.4
[M-H]- 273.06608 163.4
[M+NH4]+ 292.10718 173.6
[M+K]+ 313.03652 168.9
[M+H-H2O]+ 257.07062 149.2
[M+HCOO]- 319.07156 174.4
[M+CH3COO]- 333.08721 171.7
[M+Na-2H]- 295.04803 167.0
[M]+ 274.07281 157.9
[M]- 274.07391 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