CID 12849322

33062-47-4

Structural Information

Molecular Formula
C7H9N3O2
SMILES
C1CC2=NNN=C2CC1C(=O)O
InChI
InChI=1S/C7H9N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h4H,1-3H2,(H,11,12)(H,8,9,10)
InChIKey
JPYZNEPMEUAIJD-UHFFFAOYSA-N
Compound name
4,5,6,7-tetrahydro-2H-benzotriazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

167.06947 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.076746 134.6
[M+Na]+ 190.058688 142.2
[M-H]- 166.062194 132.2
[M+NH4]+ 185.103293 152.2
[M+K]+ 206.032628 139.4
[M+H-H2O]+ 150.066730 127.4
[M+HCOO]- 212.067671 150.2
[M+CH3COO]- 226.083321 171.8
[M+Na-2H]- 188.044136 139.4
[M]+ 167.06892142 130.2
[M]- 167.07001858 130.2
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