CID 494374

Nsc617845

Structural Information

Molecular Formula
C7H5ClN4O
SMILES
C1=CC2=C(C=C1Cl)N(C(=N)N=N2)O
InChI
InChI=1S/C7H5ClN4O/c8-4-1-2-5-6(3-4)12(13)7(9)11-10-5/h1-3,9,13H
InChIKey
OBFBJIRLMARAEY-UHFFFAOYSA-N
Compound name
6-chloro-4-hydroxy-1,2,4-benzotriazin-3-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.01518 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.02246 136.3
[M+Na]+ 219.00440 148.6
[M-H]- 195.00790 136.3
[M+NH4]+ 214.04900 153.1
[M+K]+ 234.97834 143.0
[M+H-H2O]+ 179.01244 129.3
[M+HCOO]- 241.01338 152.6
[M+CH3COO]- 255.02903 149.3
[M+Na-2H]- 216.98985 146.2
[M]+ 196.01463 137.1
[M]- 196.01573 137.1
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.