CID 16221911

3-chloro-4-[[2-[[5-(difluoromethyl)-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

Structural Information

Molecular Formula
C24H19ClF2N4O3S
SMILES
CCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)C(=O)O)Cl)C(F)F
InChI
InChI=1S/C24H19ClF2N4O3S/c1-2-13-8-10-19(16-6-4-3-5-15(13)16)31-22(21(26)27)29-30-24(31)35-12-20(32)28-18-9-7-14(23(33)34)11-17(18)25/h3-11,21H,2,12H2,1H3,(H,28,32)(H,33,34)
InChIKey
FEDFTTDPLQFPLM-UHFFFAOYSA-N
Compound name
3-chloro-4-[[2-[[5-(difluoromethyl)-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.08344 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.09072 215.0
[M+Na]+ 539.07266 224.5
[M-H]- 515.07616 219.1
[M+NH4]+ 534.11726 220.5
[M+K]+ 555.04660 215.9
[M+H-H2O]+ 499.08070 204.1
[M+HCOO]- 561.08164 221.2
[M+CH3COO]- 575.09729 221.9
[M+Na-2H]- 537.05811 211.6
[M]+ 516.08289 221.3
[M]- 516.08399 221.3
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

No patent data available for this compound.