CID 404015

Nsc720071

Structural Information

Molecular Formula
C17H25N3O3S
SMILES
CCCCCCNC(=O)SC1=CC=CC=C1C(=O)NCCC(=O)N
InChI
InChI=1S/C17H25N3O3S/c1-2-3-4-7-11-20-17(23)24-14-9-6-5-8-13(14)16(22)19-12-10-15(18)21/h5-6,8-9H,2-4,7,10-12H2,1H3,(H2,18,21)(H,19,22)(H,20,23)
InChIKey
UMZAJMUDPPUTBD-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-hexylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

351.16165 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.16893 185.2
[M+Na]+ 374.15087 187.0
[M-H]- 350.15437 186.7
[M+NH4]+ 369.19547 197.0
[M+K]+ 390.12481 183.0
[M+H-H2O]+ 334.15891 176.4
[M+HCOO]- 396.15985 202.0
[M+CH3COO]- 410.17550 219.0
[M+Na-2H]- 372.13632 182.7
[M]+ 351.16110 187.0
[M]- 351.16220 187.0
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