CID 119030909

3-(chloromethyl)-1,2,4-benzotriazine

Structural Information

Molecular Formula
C8H6ClN3
SMILES
C1=CC=C2C(=C1)N=C(N=N2)CCl
InChI
InChI=1S/C8H6ClN3/c9-5-8-10-6-3-1-2-4-7(6)11-12-8/h1-4H,5H2
InChIKey
YYXVIHJTRIXNQO-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-1,2,4-benzotriazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.02502 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.032296 132.8
[M+Na]+ 202.014238 143.8
[M-H]- 178.017744 133.1
[M+NH4]+ 197.058843 150.8
[M+K]+ 217.988178 139.1
[M+H-H2O]+ 162.022280 125.0
[M+HCOO]- 224.023221 148.8
[M+CH3COO]- 238.038871 146.0
[M+Na-2H]- 199.999686 143.7
[M]+ 179.02447142 134.8
[M]- 179.02556858 134.8
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.