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

2992
Patents

153.00937 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.016646 125.0
[M+Na]+ 175.998588 137.5
[M-H]- 152.002094 124.7
[M+NH4]+ 171.043193 145.3
[M+K]+ 191.972528 132.5
[M+H-H2O]+ 136.006630 118.2
[M+HCOO]- 198.007571 142.4
[M+CH3COO]- 212.023221 139.1
[M+Na-2H]- 173.984036 134.5
[M]+ 153.00882142 126.6
[M]- 153.00991858 126.6
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