CID 40135492

1110873-99-8

Structural Information

Molecular Formula
C21H19F3N4O4S
SMILES
CC1=NOC(=C1)CSC2=CC=CC=C2C(=O)NCCNC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C21H19F3N4O4S/c1-13-10-15(32-27-13)12-33-19-5-3-2-4-16(19)20(29)26-9-8-25-17-7-6-14(21(22,23)24)11-18(17)28(30)31/h2-7,10-11,25H,8-9,12H2,1H3,(H,26,29)
InChIKey
BPHPWPNHNGXNPR-UHFFFAOYSA-N
Compound name
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

480.1079 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.11518 197.6
[M+Na]+ 503.09712 205.2
[M+NH4]+ 498.14172 200.3
[M+K]+ 519.07106 203.3
[M-H]- 479.10062 199.5
[M+Na-2H]- 501.08257 201.9
[M]+ 480.10735 199.1
[M]- 480.10845 199.1
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

patents stripe