CID 464738

175437-65-7

Structural Information

Molecular Formula
C16H18N2O4S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC(=C2)CCCO)[N+](=O)[O-])C
InChI
InChI=1S/C16H18N2O4S/c1-10-6-11(2)8-13(7-10)23-14-9-12(4-3-5-19)17-16(20)15(14)18(21)22/h6-9,19H,3-5H2,1-2H3,(H,17,20)
InChIKey
ICOIGDZBWMLCKW-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylphenyl)sulfanyl-6-(3-hydroxypropyl)-3-nitro-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.09872 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10600 174.2
[M+Na]+ 357.08794 181.4
[M-H]- 333.09144 177.5
[M+NH4]+ 352.13254 185.3
[M+K]+ 373.06188 170.9
[M+H-H2O]+ 317.09598 170.7
[M+HCOO]- 379.09692 189.8
[M+CH3COO]- 393.11257 199.7
[M+Na-2H]- 355.07339 176.0
[M]+ 334.09817 175.1
[M]- 334.09927 175.1
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.