CID 6246448

Einecs 219-490-4

Structural Information

Molecular Formula
C12H17N3OS
SMILES
CN\1CCC/C1=C\C=C\2/C(=O)N(C(=S)N2C)C
InChI
InChI=1S/C12H17N3OS/c1-13-8-4-5-9(13)6-7-10-11(16)15(3)12(17)14(10)2/h6-7H,4-5,8H2,1-3H3/b9-6+,10-7+
InChIKey
SXRPCRZFBUCPSR-KZZDLZNXSA-N
Compound name
(5E)-1,3-dimethyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

251.10924 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.11652 161.0
[M+Na]+ 274.09846 170.7
[M-H]- 250.10196 164.4
[M+NH4]+ 269.14306 179.2
[M+K]+ 290.07240 166.1
[M+H-H2O]+ 234.10650 154.5
[M+HCOO]- 296.10744 173.9
[M+CH3COO]- 310.12309 192.8
[M+Na-2H]- 272.08391 154.0
[M]+ 251.10869 159.9
[M]- 251.10979 159.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe