CID 98394

2445-60-5

Structural Information

Molecular Formula
C12H17N3OS
SMILES
CN1CCCC1=CC=C2C(=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
InChIKey
SXRPCRZFBUCPSR-UHFFFAOYSA-N
Compound name
1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
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

No literature data available for this compound.

Patent stripe

patents stripe