CID 6475347

(e)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid

Structural Information

Molecular Formula
C16H10F3N3O2
SMILES
C1=CC=C2C(=C1)N=NN2/C(=C/C3=CC=C(C=C3)C(F)(F)F)/C(=O)O
InChI
InChI=1S/C16H10F3N3O2/c17-16(18,19)11-7-5-10(6-8-11)9-14(15(23)24)22-13-4-2-1-3-12(13)20-21-22/h1-9H,(H,23,24)/b14-9+
InChIKey
DOXOMAZECWZALQ-NTEUORMPSA-N
Compound name
(E)-2-(benzotriazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

333.0725 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.07978 172.5
[M+Na]+ 356.06172 182.4
[M-H]- 332.06522 171.9
[M+NH4]+ 351.10632 184.0
[M+K]+ 372.03566 175.9
[M+H-H2O]+ 316.06976 161.1
[M+HCOO]- 378.07070 186.6
[M+CH3COO]- 392.08635 204.5
[M+Na-2H]- 354.04717 175.8
[M]+ 333.07195 170.1
[M]- 333.07305 170.1
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

No patent data available for this compound.