CID 6463788

1-(2-phenylethyl)-1h-1,2,3-benzotriazole-5-carboxylic acid

Structural Information

Molecular Formula
C15H13N3O2
SMILES
C1=CC=C(C=C1)CCN2C3=C(C=C(C=C3)C(=O)O)N=N2
InChI
InChI=1S/C15H13N3O2/c19-15(20)12-6-7-14-13(10-12)16-17-18(14)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,19,20)
InChIKey
RIHSXTOHOLXPMB-UHFFFAOYSA-N
Compound name
1-(2-phenylethyl)benzotriazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.10077 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.10805 159.7
[M+Na]+ 290.08999 169.4
[M-H]- 266.09349 162.7
[M+NH4]+ 285.13459 174.0
[M+K]+ 306.06393 164.1
[M+H-H2O]+ 250.09803 150.4
[M+HCOO]- 312.09897 179.8
[M+CH3COO]- 326.11462 171.3
[M+Na-2H]- 288.07544 165.4
[M]+ 267.10022 162.0
[M]- 267.10132 162.0
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

No patent data available for this compound.