CID 3004550

Nsc658326

Structural Information

Molecular Formula
C15H15N3O3S
SMILES
CC1=CC=CC=C1NC(=O)/C(=C\N2CC(=O)NC2=S)/C(=O)C
InChI
InChI=1S/C15H15N3O3S/c1-9-5-3-4-6-12(9)16-14(21)11(10(2)19)7-18-8-13(20)17-15(18)22/h3-7H,8H2,1-2H3,(H,16,21)(H,17,20,22)/b11-7-
InChIKey
KLWZXERNIZKRGE-XFFZJAGNSA-N
Compound name
(2Z)-N-(2-methylphenyl)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.0834 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.09068 173.9
[M+Na]+ 340.07262 179.9
[M-H]- 316.07612 176.7
[M+NH4]+ 335.11722 186.7
[M+K]+ 356.04656 174.7
[M+H-H2O]+ 300.08066 166.5
[M+HCOO]- 362.08160 186.2
[M+CH3COO]- 376.09725 204.2
[M+Na-2H]- 338.05807 169.3
[M]+ 317.08285 172.2
[M]- 317.08395 172.2
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

No patent data available for this compound.