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]+ 362.10568 184.3
[M+Na]+ 384.08762 188.1
[M-H]- 360.09112 190.3
[M+NH4]+ 379.13222 195.7
[M+K]+ 400.06156 180.8
[M+H-H2O]+ 344.09566 179.9
[M+HCOO]- 406.09660 201.6
[M+CH3COO]- 420.11225 207.4
[M+Na-2H]- 382.07307 185.4
[M]+ 361.09785 187.9
[M]- 361.09895 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.