CID 20278607

2-(1h-1,2,3-benzotriazol-5-yl)acetic acid

Structural Information

Molecular Formula
C8H7N3O2
SMILES
C1=CC2=NNN=C2C=C1CC(=O)O
InChI
InChI=1S/C8H7N3O2/c12-8(13)4-5-1-2-6-7(3-5)10-11-9-6/h1-3H,4H2,(H,12,13)(H,9,10,11)
InChIKey
AORIVBNPDYSFES-UHFFFAOYSA-N
Compound name
2-(2H-benzotriazol-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

177.05383 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.06111 134.3
[M+Na]+ 200.04305 144.6
[M-H]- 176.04655 133.0
[M+NH4]+ 195.08765 151.9
[M+K]+ 216.01699 140.9
[M+H-H2O]+ 160.05109 127.1
[M+HCOO]- 222.05203 154.0
[M+CH3COO]- 236.06768 147.1
[M+Na-2H]- 198.02850 141.8
[M]+ 177.05328 134.6
[M]- 177.05438 134.6
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

patents stripe