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]+ 335.105996 174.2
[M+Na]+ 357.087938 181.4
[M-H]- 333.091444 177.5
[M+NH4]+ 352.132543 185.3
[M+K]+ 373.061878 170.9
[M+H-H2O]+ 317.095980 170.7
[M+HCOO]- 379.096921 189.8
[M+CH3COO]- 393.112571 199.7
[M+Na-2H]- 355.073386 176.0
[M]+ 334.09817142 175.1
[M]- 334.09926858 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.