CID 4961762

1170254-65-5

Structural Information

Molecular Formula
C12H17NO3S
SMILES
COC1=CC=C(C=C1)CNC2CCS(=O)(=O)C2
InChI
InChI=1S/C12H17NO3S/c1-16-12-4-2-10(3-5-12)8-13-11-6-7-17(14,15)9-11/h2-5,11,13H,6-9H2,1H3
InChIKey
ZCTMYCMIAGDAIV-UHFFFAOYSA-N
Compound name
N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.09291 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.10019 154.2
[M+Na]+ 278.08213 162.1
[M-H]- 254.08563 161.2
[M+NH4]+ 273.12673 175.3
[M+K]+ 294.05607 158.9
[M+H-H2O]+ 238.09017 148.5
[M+HCOO]- 300.09111 174.1
[M+CH3COO]- 314.10676 191.6
[M+Na-2H]- 276.06758 156.8
[M]+ 255.09236 156.3
[M]- 255.09346 156.3
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.