CID 59622

Thioacetic acid, s-(alpha-nitromethyl-4-benzyloxy-3-methoxybenzyl) ester

Structural Information

Molecular Formula
C18H19NO5S
SMILES
CC(=O)SC(C[N+](=O)[O-])C1=CC(=C(C=C1)OCC2=CC=CC=C2)OC
InChI
InChI=1S/C18H19NO5S/c1-13(20)25-18(11-19(21)22)15-8-9-16(17(10-15)23-2)24-12-14-6-4-3-5-7-14/h3-10,18H,11-12H2,1-2H3
InChIKey
CHFGMZYYHGFBSB-UHFFFAOYSA-N
Compound name
S-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-nitroethyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.0984 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.105676 184.3
[M+Na]+ 384.087618 188.1
[M-H]- 360.091124 190.3
[M+NH4]+ 379.132223 195.7
[M+K]+ 400.061558 180.8
[M+H-H2O]+ 344.095660 179.9
[M+HCOO]- 406.096601 201.6
[M+CH3COO]- 420.112251 207.4
[M+Na-2H]- 382.073066 185.4
[M]+ 361.09785142 187.9
[M]- 361.09894858 187.9
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

No patent data available for this compound.