CID 21707868

67130-04-5

Structural Information

Molecular Formula
C6H4ClN3
SMILES
C1=CC2=NNN=C2C(=C1)Cl
InChI
InChI=1S/C6H4ClN3/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,(H,8,9,10)
InChIKey
NGKNMHFWZMHABQ-UHFFFAOYSA-N
Compound name
4-chloro-2H-benzotriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2993
Patents

153.00937 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.01665 124.7
[M+Na]+ 175.99859 140.2
[M+NH4]+ 171.04319 133.9
[M+K]+ 191.97253 134.7
[M-H]- 152.00209 125.6
[M+Na-2H]- 173.98404 132.7
[M]+ 153.00882 127.4
[M]- 153.00992 127.4
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