CID 16728163

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

Structural Information

Molecular Formula
C25H22F2N4O3S
SMILES
CCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)C(=O)O)C)C(F)F
InChI
InChI=1S/C25H22F2N4O3S/c1-3-15-9-11-20(18-7-5-4-6-17(15)18)31-23(22(26)27)29-30-25(31)35-13-21(32)28-19-10-8-16(24(33)34)12-14(19)2/h4-12,22H,3,13H2,1-2H3,(H,28,32)(H,33,34)
InChIKey
FPFSJHQYMDLLAG-UHFFFAOYSA-N
Compound name
4-[[2-[[5-(difluoromethyl)-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.13806 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.14534 216.0
[M+Na]+ 519.12728 224.4
[M-H]- 495.13078 220.0
[M+NH4]+ 514.17188 221.3
[M+K]+ 535.10122 216.6
[M+H-H2O]+ 479.13532 204.4
[M+HCOO]- 541.13626 226.2
[M+CH3COO]- 555.15191 240.9
[M+Na-2H]- 517.11273 212.2
[M]+ 496.13751 220.1
[M]- 496.13861 220.1
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.