CID 504523

Schembl12051375

Structural Information

Molecular Formula
C14H19N3O3S
SMILES
CC(C)(C)NC(=O)SC1=CC=CC=C1C(=O)NCC(=O)N
InChI
InChI=1S/C14H19N3O3S/c1-14(2,3)17-13(20)21-10-7-5-4-6-9(10)12(19)16-8-11(15)18/h4-7H,8H2,1-3H3,(H2,15,18)(H,16,19)(H,17,20)
InChIKey
VAEYQDRNSKQPPS-UHFFFAOYSA-N
Compound name
S-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl] N-tert-butylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

309.11472 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.12200 172.8
[M+Na]+ 332.10394 176.4
[M-H]- 308.10744 175.2
[M+NH4]+ 327.14854 186.5
[M+K]+ 348.07788 173.6
[M+H-H2O]+ 292.11198 165.3
[M+HCOO]- 354.11292 189.1
[M+CH3COO]- 368.12857 209.7
[M+Na-2H]- 330.08939 172.6
[M]+ 309.11417 172.9
[M]- 309.11527 172.9
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