CID 156201021

2566451-67-8

Structural Information

Molecular Formula
C17H14ClF4NO2S
SMILES
COC(=O)C1=CC=CC=C1CNC2=CC(=C(C=C2F)Cl)SCC(F)(F)F
InChI
InChI=1S/C17H14ClF4NO2S/c1-25-16(24)11-5-3-2-4-10(11)8-23-14-7-15(12(18)6-13(14)19)26-9-17(20,21)22/h2-7,23H,8-9H2,1H3
InChIKey
WITOTVAOHGMELX-UHFFFAOYSA-N
Compound name
methyl 2-[[4-chloro-2-fluoro-5-(2,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

407.037 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.04428 184.7
[M+Na]+ 430.02622 193.9
[M-H]- 406.02972 186.5
[M+NH4]+ 425.07082 197.0
[M+K]+ 446.00016 186.4
[M+H-H2O]+ 390.03426 174.4
[M+HCOO]- 452.03520 193.2
[M+CH3COO]- 466.05085 221.6
[M+Na-2H]- 428.01167 183.3
[M]+ 407.03645 186.7
[M]- 407.03755 186.7
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