CID 2103992

691363-31-2

Structural Information

Molecular Formula
C9H9N3O2
SMILES
CCN1C2=C(C=C(C=C2)C(=O)O)N=N1
InChI
InChI=1S/C9H9N3O2/c1-2-12-8-4-3-6(9(13)14)5-7(8)10-11-12/h3-5H,2H2,1H3,(H,13,14)
InChIKey
YFLSBGGTASGZIL-UHFFFAOYSA-N
Compound name
1-ethylbenzotriazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

47
Patents

191.06947 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.07675 138.5
[M+Na]+ 214.05869 149.7
[M-H]- 190.06219 138.8
[M+NH4]+ 209.10329 156.6
[M+K]+ 230.03263 146.6
[M+H-H2O]+ 174.06673 131.2
[M+HCOO]- 236.06767 159.3
[M+CH3COO]- 250.08332 180.5
[M+Na-2H]- 212.04414 145.1
[M]+ 191.06892 141.4
[M]- 191.07002 141.4
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