CID 313450

1h-benzotriazol-1-ylacetic acid

Structural Information

Molecular Formula
C8H7N3O2
SMILES
C1=CC=C2C(=C1)N=NN2CC(=O)O
InChI
InChI=1S/C8H7N3O2/c12-8(13)5-11-7-4-2-1-3-6(7)9-10-11/h1-4H,5H2,(H,12,13)
InChIKey
QOXXZTPKJWPIDK-UHFFFAOYSA-N
Compound name
2-(benzotriazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

227
Patents

177.05383 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.06111 133.7
[M+Na]+ 200.04305 144.4
[M-H]- 176.04655 133.8
[M+NH4]+ 195.08765 152.0
[M+K]+ 216.01699 141.6
[M+H-H2O]+ 160.05109 126.3
[M+HCOO]- 222.05203 154.9
[M+CH3COO]- 236.06768 176.3
[M+Na-2H]- 198.02850 141.6
[M]+ 177.05328 135.9
[M]- 177.05438 135.9
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