CID 327554

30896-65-2

Structural Information

Molecular Formula
C17H13ClN4O
SMILES
CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=[N+](C2)[O-])C4=CC=CC=C4
InChI
InChI=1S/C17H13ClN4O/c1-11-19-20-16-10-21(23)17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
InChIKey
WHYAIKHHRCPZBI-UHFFFAOYSA-N
Compound name
8-chloro-1-methyl-5-oxido-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

324.0778 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.08508 178.0
[M+Na]+ 347.06702 189.4
[M-H]- 323.07052 182.0
[M+NH4]+ 342.11162 190.1
[M+K]+ 363.04096 181.2
[M+H-H2O]+ 307.07506 171.3
[M+HCOO]- 369.07600 190.4
[M+CH3COO]- 383.09165 200.0
[M+Na-2H]- 345.05247 184.1
[M]+ 324.07725 176.4
[M]- 324.07835 176.4
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.