CID 6434611

Brn 0322390

Structural Information

Molecular Formula
C17H13N3O3S
SMILES
CC1=CC=CC=C1N2C(=O)/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/NC2=S
InChI
InChI=1S/C17H13N3O3S/c1-11-4-2-3-5-15(11)19-16(21)14(18-17(19)24)10-12-6-8-13(9-7-12)20(22)23/h2-10H,1H3,(H,18,24)/b14-10-
InChIKey
KMCSLCMIBXLTJY-UVTDQMKNSA-N
Compound name
(5Z)-3-(2-methylphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.06775 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.07503 178.6
[M+Na]+ 362.05697 186.0
[M-H]- 338.06047 185.2
[M+NH4]+ 357.10157 190.1
[M+K]+ 378.03091 174.4
[M+H-H2O]+ 322.06501 174.6
[M+HCOO]- 384.06595 193.8
[M+CH3COO]- 398.08160 199.9
[M+Na-2H]- 360.04242 178.4
[M]+ 339.06720 174.8
[M]- 339.06830 174.8
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.