CID 406363

Nsc724424

Structural Information

Molecular Formula
C17H14F2N2O3S
SMILES
C1=CC=C(C(=C1)C(=O)NCCC(=O)N)SC(=O)C2=C(C=CC=C2F)F
InChI
InChI=1S/C17H14F2N2O3S/c18-11-5-3-6-12(19)15(11)17(24)25-13-7-2-1-4-10(13)16(23)21-9-8-14(20)22/h1-7H,8-9H2,(H2,20,22)(H,21,23)
InChIKey
LCSNFHPKOWHTNA-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2,6-difluorobenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

364.0693 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.07658 181.1
[M+Na]+ 387.05852 187.0
[M-H]- 363.06202 184.4
[M+NH4]+ 382.10312 192.7
[M+K]+ 403.03246 181.6
[M+H-H2O]+ 347.06656 170.8
[M+HCOO]- 409.06750 196.4
[M+CH3COO]- 423.08315 218.1
[M+Na-2H]- 385.04397 178.4
[M]+ 364.06875 180.1
[M]- 364.06985 180.1
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