CID 86775293

6-fluoro-1h-1,2,3-benzotriazole-4-carboxylic acid

Structural Information

Molecular Formula
C7H4FN3O2
SMILES
C1=C(C=C(C2=NNN=C21)C(=O)O)F
InChI
InChI=1S/C7H4FN3O2/c8-3-1-4(7(12)13)6-5(2-3)9-11-10-6/h1-2H,(H,12,13)(H,9,10,11)
InChIKey
UWHVJZFOXUBOHX-UHFFFAOYSA-N
Compound name
6-fluoro-2H-benzotriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.02875 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.03603 132.0
[M+Na]+ 204.01797 143.7
[M-H]- 180.02147 129.9
[M+NH4]+ 199.06257 149.7
[M+K]+ 219.99191 139.7
[M+H-H2O]+ 164.02601 124.3
[M+HCOO]- 226.02695 151.0
[M+CH3COO]- 240.04260 174.7
[M+Na-2H]- 202.00342 138.7
[M]+ 181.02820 131.3
[M]- 181.02930 131.3
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.