CID 3013510

Nsc726056

Structural Information

Molecular Formula
C16H14N2O3S
SMILES
C1=CC=C(C=C1)C(=O)SC2=CC=CC=C2C(=O)NCC(=O)N
InChI
InChI=1S/C16H14N2O3S/c17-14(19)10-18-15(20)12-8-4-5-9-13(12)22-16(21)11-6-2-1-3-7-11/h1-9H,10H2,(H2,17,19)(H,18,20)
InChIKey
VKVOMMKJRGDOJK-UHFFFAOYSA-N
Compound name
S-[2-[(2-amino-2-oxoethyl)carbamoyl]phenyl] benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.0725 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07978 172.0
[M+Na]+ 337.06172 176.7
[M-H]- 313.06522 177.8
[M+NH4]+ 332.10632 185.3
[M+K]+ 353.03566 172.4
[M+H-H2O]+ 297.06976 163.7
[M+HCOO]- 359.07070 189.9
[M+CH3COO]- 373.08635 207.3
[M+Na-2H]- 335.04717 172.3
[M]+ 314.07195 172.0
[M]- 314.07305 172.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.