CID 3694189

Benzotriazole-1-carbonyl chloride

Structural Information

Molecular Formula
C7H4ClN3O
SMILES
C1=CC=C2C(=C1)N=NN2C(=O)Cl
InChI
InChI=1S/C7H4ClN3O/c8-7(12)11-6-4-2-1-3-5(6)9-10-11/h1-4H
InChIKey
AHZRGSIAWPDNOS-UHFFFAOYSA-N
Compound name
benzotriazole-1-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

183
Patents

181.00429 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.011566 131.6
[M+Na]+ 203.993508 144.0
[M-H]- 179.997014 132.8
[M+NH4]+ 199.038113 151.4
[M+K]+ 219.967448 140.0
[M+H-H2O]+ 164.001550 124.3
[M+HCOO]- 226.002491 149.6
[M+CH3COO]- 240.018141 145.8
[M+Na-2H]- 201.978956 139.9
[M]+ 181.00374142 135.5
[M]- 181.00483858 135.5
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