CID 135409053

Nsc657428

Structural Information

Molecular Formula
C10H14N2O2S
SMILES
CC1(CC(=C(C(=O)C1)/C=N/C(=S)N)O)C
InChI
InChI=1S/C10H14N2O2S/c1-10(2)3-7(13)6(8(14)4-10)5-12-9(11)15/h5,13H,3-4H2,1-2H3,(H2,11,15)/b12-5+
InChIKey
SEIUOCBMCTWJFK-LFYBBSHMSA-N
Compound name
(E)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidenethiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.0776 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.08488 147.3
[M+Na]+ 249.06682 154.5
[M-H]- 225.07032 150.5
[M+NH4]+ 244.11142 167.4
[M+K]+ 265.04076 151.2
[M+H-H2O]+ 209.07486 142.4
[M+HCOO]- 271.07580 164.3
[M+CH3COO]- 285.09145 192.2
[M+Na-2H]- 247.05227 148.2
[M]+ 226.07705 145.9
[M]- 226.07815 145.9
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

No patent data available for this compound.