CID 3328222

1-(chloromethyl)-1h-benzotriazole

Structural Information

Molecular Formula
C7H6ClN3
SMILES
C1=CC=C2C(=C1)N=NN2CCl
InChI
InChI=1S/C7H6ClN3/c8-5-11-7-4-2-1-3-6(7)9-10-11/h1-4H,5H2
InChIKey
VSEROABGEVRIRY-UHFFFAOYSA-N
Compound name
1-(chloromethyl)benzotriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

505
Patents

167.02502 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.03230 129.2
[M+Na]+ 190.01424 141.7
[M-H]- 166.01774 130.1
[M+NH4]+ 185.05884 149.7
[M+K]+ 205.98818 137.3
[M+H-H2O]+ 150.02228 121.8
[M+HCOO]- 212.02322 147.8
[M+CH3COO]- 226.03887 143.6
[M+Na-2H]- 187.99969 138.6
[M]+ 167.02447 133.0
[M]- 167.02557 133.0
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