CID 405986

Nsc723839

Structural Information

Molecular Formula
C18H18N2O3S
SMILES
CC1=CC=C(C=C1)C(=O)SC2=CC=CC=C2C(=O)NCCC(=O)N
InChI
InChI=1S/C18H18N2O3S/c1-12-6-8-13(9-7-12)18(23)24-15-5-3-2-4-14(15)17(22)20-11-10-16(19)21/h2-9H,10-11H2,1H3,(H2,19,21)(H,20,22)
InChIKey
XIVGQLRLQHKAHB-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 4-methylbenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

342.10382 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.11110 180.8
[M+Na]+ 365.09304 185.4
[M-H]- 341.09654 186.4
[M+NH4]+ 360.13764 193.2
[M+K]+ 381.06698 180.6
[M+H-H2O]+ 325.10108 172.2
[M+HCOO]- 387.10202 197.9
[M+CH3COO]- 401.11767 214.5
[M+Na-2H]- 363.07849 179.4
[M]+ 342.10327 181.8
[M]- 342.10437 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

No literature data available for this compound.

Patent stripe

patents stripe