CID 404021

Nsc720077

Structural Information

Molecular Formula
C15H21N3O3S
SMILES
CC(C)(C)NC(=O)SC1=CC=CC=C1C(=O)NCCC(=O)N
InChI
InChI=1S/C15H21N3O3S/c1-15(2,3)18-14(21)22-11-7-5-4-6-10(11)13(20)17-9-8-12(16)19/h4-7H,8-9H2,1-3H3,(H2,16,19)(H,17,20)(H,18,21)
InChIKey
LSLHFWVTOUYNQS-UHFFFAOYSA-N
Compound name
S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] N-tert-butylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

323.13037 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.13765 177.1
[M+Na]+ 346.11959 180.3
[M-H]- 322.12309 179.4
[M+NH4]+ 341.16419 190.3
[M+K]+ 362.09353 177.3
[M+H-H2O]+ 306.12763 169.4
[M+HCOO]- 368.12857 193.1
[M+CH3COO]- 382.14422 212.7
[M+Na-2H]- 344.10504 176.5
[M]+ 323.12982 177.6
[M]- 323.13092 177.6
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

No patent data available for this compound.