CID 402938

Nsc717349

Structural Information

Molecular Formula
C14H18ClN3O3S
SMILES
C[C@@H](C(=O)N)NC(=O)C1=CC=CC=C1SC(=O)NCCCCl
InChI
InChI=1S/C14H18ClN3O3S/c1-9(12(16)19)18-13(20)10-5-2-3-6-11(10)22-14(21)17-8-4-7-15/h2-3,5-6,9H,4,7-8H2,1H3,(H2,16,19)(H,17,21)(H,18,20)/t9-/m0/s1
InChIKey
QBRWVOPESNSCHH-VIFPVBQESA-N
Compound name
S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(3-chloropropyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

343.07574 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.08302 178.3
[M+Na]+ 366.06496 181.9
[M-H]- 342.06846 180.7
[M+NH4]+ 361.10956 191.4
[M+K]+ 382.03890 177.4
[M+H-H2O]+ 326.07300 171.7
[M+HCOO]- 388.07394 190.8
[M+CH3COO]- 402.08959 214.6
[M+Na-2H]- 364.05041 175.9
[M]+ 343.07519 180.7
[M]- 343.07629 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