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]+ 180.03230 132.8
[M+Na]+ 202.01424 143.8
[M-H]- 178.01774 133.1
[M+NH4]+ 197.05884 150.8
[M+K]+ 217.98818 139.1
[M+H-H2O]+ 162.02228 125.0
[M+HCOO]- 224.02322 148.8
[M+CH3COO]- 238.03887 146.0
[M+Na-2H]- 199.99969 143.7
[M]+ 179.02447 134.8
[M]- 179.02557 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.