CID 5472530

Nsc720068

Structural Information

Molecular Formula
C16H23N3O3S
SMILES
CCCCCNC(=O)SC1=CC=CC=C1C(=O)N[C@H](C)C(=O)N
InChI
InChI=1S/C16H23N3O3S/c1-3-4-7-10-18-16(22)23-13-9-6-5-8-12(13)15(21)19-11(2)14(17)20/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H2,17,20)(H,18,22)(H,19,21)/t11-/m1/s1
InChIKey
GOJPXVUNMMKCIA-LLVKDONJSA-N
Compound name
S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-pentylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

337.14603 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.15331 181.7
[M+Na]+ 360.13525 183.7
[M-H]- 336.13875 183.6
[M+NH4]+ 355.17985 194.0
[M+K]+ 376.10919 180.5
[M+H-H2O]+ 320.14329 173.3
[M+HCOO]- 382.14423 197.8
[M+CH3COO]- 396.15988 217.0
[M+Na-2H]- 358.12070 178.6
[M]+ 337.14548 182.6
[M]- 337.14658 182.6
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