CID 198014

Itf 611

Structural Information

Molecular Formula
C14H9F3N2O3
SMILES
C1=CC=C(C(=C1)C(=O)O)N(C2=CC=CC(=C2)C(F)(F)F)N=O
InChI
InChI=1S/C14H9F3N2O3/c15-14(16,17)9-4-3-5-10(8-9)19(18-22)12-7-2-1-6-11(12)13(20)21/h1-8H,(H,20,21)
InChIKey
BDCPSOSZLWKCJC-UHFFFAOYSA-N
Compound name
2-[N-nitroso-3-(trifluoromethyl)anilino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.05652 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.06380 163.6
[M+Na]+ 333.04574 171.1
[M-H]- 309.04924 168.1
[M+NH4]+ 328.09034 177.8
[M+K]+ 349.01968 168.8
[M+H-H2O]+ 293.05378 152.8
[M+HCOO]- 355.05472 185.6
[M+CH3COO]- 369.07037 210.9
[M+Na-2H]- 331.03119 168.1
[M]+ 310.05597 161.5
[M]- 310.05707 161.5
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.