CID 30146

20404-97-1

Structural Information

Molecular Formula
C17H18N2O3S
SMILES
CC1=CC=C(C=C1)SC(C[N+](=O)[O-])C2=CC=C(C=C2)NC(=O)C
InChI
InChI=1S/C17H18N2O3S/c1-12-3-9-16(10-4-12)23-17(11-19(21)22)14-5-7-15(8-6-14)18-13(2)20/h3-10,17H,11H2,1-2H3,(H,18,20)
InChIKey
FEYDRETXYFWGJR-UHFFFAOYSA-N
Compound name
N-[4-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.10382 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11110 175.3
[M+Na]+ 353.09304 179.2
[M-H]- 329.09654 181.4
[M+NH4]+ 348.13764 187.9
[M+K]+ 369.06698 170.7
[M+H-H2O]+ 313.10108 171.3
[M+HCOO]- 375.10202 193.6
[M+CH3COO]- 389.11767 205.1
[M+Na-2H]- 351.07849 177.2
[M]+ 330.10327 175.2
[M]- 330.10437 175.2
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

patents stripe