CID 84717842

167626-77-9

Structural Information

Molecular Formula
C8H7N3O2
SMILES
CC1=CC(=CC2=NNN=C12)C(=O)O
InChI
InChI=1S/C8H7N3O2/c1-4-2-5(8(12)13)3-6-7(4)10-11-9-6/h2-3H,1H3,(H,12,13)(H,9,10,11)
InChIKey
XZTFBEJXTQCZOY-UHFFFAOYSA-N
Compound name
7-methyl-2H-benzotriazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

177.05383 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.06111 134.6
[M+Na]+ 200.04305 145.8
[M-H]- 176.04655 133.7
[M+NH4]+ 195.08765 152.6
[M+K]+ 216.01699 142.1
[M+H-H2O]+ 160.05109 127.8
[M+HCOO]- 222.05203 154.3
[M+CH3COO]- 236.06768 175.0
[M+Na-2H]- 198.02850 141.3
[M]+ 177.05328 135.3
[M]- 177.05438 135.3
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

patents stripe