CID 13093989

18671-94-8

Structural Information

Molecular Formula
C7H3Cl2N3O
SMILES
C1=CC2=C(C=C1Cl)[N+](=NC(=N2)Cl)[O-]
InChI
InChI=1S/C7H3Cl2N3O/c8-4-1-2-5-6(3-4)12(13)11-7(9)10-5/h1-3H
InChIKey
ZMSWTQQQVGHRRJ-UHFFFAOYSA-N
Compound name
3,7-dichloro-1-oxido-1,2,4-benzotriazin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

214.96532 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.972596 137.8
[M+Na]+ 237.954538 149.4
[M-H]- 213.958044 136.3
[M+NH4]+ 232.999143 153.7
[M+K]+ 253.928478 139.7
[M+H-H2O]+ 197.962580 135.8
[M+HCOO]- 259.963521 147.9
[M+CH3COO]- 273.979171 175.6
[M+Na-2H]- 235.939986 148.0
[M]+ 214.96477142 138.5
[M]- 214.96586858 138.5
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