CID 504507

(4-trifluoromethyl-phenyl)-thiocarbamic acid, s-[2-(2-carbamoyl-ethylcarbamoyl)-phenyl] ester

Structural Information

Molecular Formula
C18H16F3N3O3S
SMILES
C1=CC=C(C(=C1)C(=O)NCCC(=O)N)SC(=O)NC2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C18H16F3N3O3S/c19-18(20,21)11-5-7-12(8-6-11)24-17(27)28-14-4-2-1-3-13(14)16(26)23-10-9-15(22)25/h1-8H,9-10H2,(H2,22,25)(H,23,26)(H,24,27)
InChIKey
GNUWXGSQOQOXAO-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-[4-(trifluoromethyl)phenyl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

411.08646 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.09374 190.9
[M+Na]+ 434.07568 195.1
[M-H]- 410.07918 192.3
[M+NH4]+ 429.12028 200.0
[M+K]+ 450.04962 189.7
[M+H-H2O]+ 394.08372 179.5
[M+HCOO]- 456.08466 204.3
[M+CH3COO]- 470.10031 226.8
[M+Na-2H]- 432.06113 189.8
[M]+ 411.08591 187.3
[M]- 411.08701 187.3
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