CID 504505

Schembl12051338

Structural Information

Molecular Formula
C17H16FN3O3S
SMILES
C[C@H](C(=O)N)NC(=O)C1=CC=CC=C1SC(=O)NC2=CC=C(C=C2)F
InChI
InChI=1S/C17H16FN3O3S/c1-10(15(19)22)20-16(23)13-4-2-3-5-14(13)25-17(24)21-12-8-6-11(18)7-9-12/h2-10H,1H3,(H2,19,22)(H,20,23)(H,21,24)/t10-/m1/s1
InChIKey
DGDPPIJAEPMLJG-SNVBAGLBSA-N
Compound name
S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-fluorophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

361.08963 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.09691 182.4
[M+Na]+ 384.07885 186.2
[M-H]- 360.08235 186.7
[M+NH4]+ 379.12345 193.5
[M+K]+ 400.05279 182.0
[M+H-H2O]+ 344.08689 172.7
[M+HCOO]- 406.08783 198.7
[M+CH3COO]- 420.10348 219.8
[M+Na-2H]- 382.06430 180.6
[M]+ 361.08908 180.7
[M]- 361.09018 180.7
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

patents stripe