CID 5472531

Nsc720070

Structural Information

Molecular Formula
C17H25N3O3S
SMILES
CCCCCCNC(=O)SC1=CC=CC=C1C(=O)N[C@H](C)C(=O)N
InChI
InChI=1S/C17H25N3O3S/c1-3-4-5-8-11-19-17(23)24-14-10-7-6-9-13(14)16(22)20-12(2)15(18)21/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H2,18,21)(H,19,23)(H,20,22)/t12-/m1/s1
InChIKey
XBKNIUOUQJCAPK-GFCCVEGCSA-N
Compound name
S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-hexylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

351.16165 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.16893 186.0
[M+Na]+ 374.15087 187.6
[M-H]- 350.15437 187.6
[M+NH4]+ 369.19547 197.7
[M+K]+ 390.12481 184.2
[M+H-H2O]+ 334.15891 177.4
[M+HCOO]- 396.15985 201.7
[M+CH3COO]- 410.17550 219.9
[M+Na-2H]- 372.13632 182.4
[M]+ 351.16110 187.2
[M]- 351.16220 187.2
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

No patent data available for this compound.