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]+ 318.07945 172.5
[M+Na]+ 340.06139 177.3
[M-H]- 316.06489 178.6
[M+NH4]+ 335.10599 186.4
[M+K]+ 356.03533 173.9
[M+H-H2O]+ 300.06943 164.0
[M+HCOO]- 362.07037 191.3
[M+CH3COO]- 376.08602 202.2
[M+Na-2H]- 338.04684 175.1
[M]+ 317.07162 176.4
[M]- 317.07272 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.