CID 30146

Brn 2770031

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

1
Patents

330.10382 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.111096 175.3
[M+Na]+ 353.093038 179.2
[M-H]- 329.096544 181.4
[M+NH4]+ 348.137643 187.9
[M+K]+ 369.066978 170.7
[M+H-H2O]+ 313.101080 171.3
[M+HCOO]- 375.102021 193.6
[M+CH3COO]- 389.117671 205.1
[M+Na-2H]- 351.078486 177.2
[M]+ 330.10327142 175.2
[M]- 330.10436858 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