CID 34181

Brn 2005105

Structural Information

Molecular Formula
C16H15NO4S
SMILES
C1=CC=C(C=C1)OC(=O)NCCSC(=O)OC2=CC=CC=C2
InChI
InChI=1S/C16H15NO4S/c18-15(20-13-7-3-1-4-8-13)17-11-12-22-16(19)21-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,18)
InChIKey
IPPHCXGEWUIJGY-UHFFFAOYSA-N
Compound name
phenyl 2-(phenoxycarbonylamino)ethylsulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.07217 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.079446 172.5
[M+Na]+ 340.061388 177.3
[M-H]- 316.064894 178.6
[M+NH4]+ 335.105993 186.4
[M+K]+ 356.035328 173.9
[M+H-H2O]+ 300.069430 164.0
[M+HCOO]- 362.070371 191.3
[M+CH3COO]- 376.086021 202.2
[M+Na-2H]- 338.046836 175.1
[M]+ 317.07162142 176.4
[M]- 317.07271858 176.4
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.