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

literature stripe

Patent stripe

patents stripe