CID 1715686

307952-81-4

Structural Information

Molecular Formula
C23H19NO4S
SMILES
CC1=CC=C(C=C1)SC2=C(C=C(C=C2)[N+](=O)[O-])COC(=O)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C23H19NO4S/c1-17-7-11-21(12-8-17)29-22-13-10-20(24(26)27)15-19(22)16-28-23(25)14-9-18-5-3-2-4-6-18/h2-15H,16H2,1H3/b14-9+
InChIKey
VISPYMFJGXTYJQ-NTEUORMPSA-N
Compound name
[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.1035 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.11078 198.3
[M+Na]+ 428.09272 202.7
[M-H]- 404.09622 207.3
[M+NH4]+ 423.13732 207.8
[M+K]+ 444.06666 192.3
[M+H-H2O]+ 388.10076 192.5
[M+HCOO]- 450.10170 216.3
[M+CH3COO]- 464.11735 215.2
[M+Na-2H]- 426.07817 199.5
[M]+ 405.10295 199.7
[M]- 405.10405 199.7
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.