CID 59622

Nsc664263

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 179.4
[M+Na]+ 384.08762 191.8
[M+NH4]+ 379.13222 186.1
[M+K]+ 400.06156 186.4
[M-H]- 360.09112 183.7
[M+Na-2H]- 382.07307 185.9
[M]+ 361.09785 182.7
[M]- 361.09895 182.7
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.