CID 404010

Nsc720066

Structural Information

Molecular Formula
C15H21N3O3S
SMILES
CCCCNC(=O)SC1=CC=CC=C1C(=O)N[C@H](C)C(=O)N
InChI
InChI=1S/C15H21N3O3S/c1-3-4-9-17-15(21)22-12-8-6-5-7-11(12)14(20)18-10(2)13(16)19/h5-8,10H,3-4,9H2,1-2H3,(H2,16,19)(H,17,21)(H,18,20)/t10-/m1/s1
InChIKey
SOLOVBYYYLTMLU-SNVBAGLBSA-N
Compound name
S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-butylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

323.13037 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.13765 177.4
[M+Na]+ 346.11959 179.9
[M-H]- 322.12309 179.5
[M+NH4]+ 341.16419 190.3
[M+K]+ 362.09353 176.9
[M+H-H2O]+ 306.12763 169.2
[M+HCOO]- 368.12857 193.8
[M+CH3COO]- 382.14422 214.0
[M+Na-2H]- 344.10504 174.7
[M]+ 323.12982 177.9
[M]- 323.13092 177.9
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