CID 391977

Nsc691699

Structural Information

Molecular Formula
C17H16N2O3S2
SMILES
CN1C=CC(=C(C1=O)OCC2=CC=CC=C2)C(=O)N3CCSC3=S
InChI
InChI=1S/C17H16N2O3S2/c1-18-8-7-13(15(20)19-9-10-24-17(19)23)14(16(18)21)22-11-12-5-3-2-4-6-12/h2-8H,9-11H2,1H3
InChIKey
LSCQAXFNKGKCDV-UHFFFAOYSA-N
Compound name
1-methyl-3-phenylmethoxy-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

360.06024 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.06752 181.4
[M+Na]+ 383.04946 190.6
[M-H]- 359.05296 188.8
[M+NH4]+ 378.09406 194.1
[M+K]+ 399.02340 184.1
[M+H-H2O]+ 343.05750 173.8
[M+HCOO]- 405.05844 191.5
[M+CH3COO]- 419.07409 191.5
[M+Na-2H]- 381.03491 177.7
[M]+ 360.05969 184.5
[M]- 360.06079 184.5
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