CID 406750

Nsc725030

Structural Information

Molecular Formula
C17H13F3N2O3S
SMILES
C1=CC=C(C(=C1)C(=O)NCCC(=O)N)SC(=O)C2=C(C=C(C=C2F)F)F
InChI
InChI=1S/C17H13F3N2O3S/c18-9-7-11(19)15(12(20)8-9)17(25)26-13-4-2-1-3-10(13)16(24)22-6-5-14(21)23/h1-4,7-8H,5-6H2,(H2,21,23)(H,22,24)
InChIKey
KPMWBROCNUDLKM-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2,4,6-trifluorobenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

382.0599 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.06718 183.4
[M+Na]+ 405.04912 190.2
[M-H]- 381.05262 185.6
[M+NH4]+ 400.09372 194.5
[M+K]+ 421.02306 184.4
[M+H-H2O]+ 365.05716 172.4
[M+HCOO]- 427.05810 197.6
[M+CH3COO]- 441.07375 222.1
[M+Na-2H]- 403.03457 179.5
[M]+ 382.05935 181.8
[M]- 382.06045 181.8
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