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]+ 227.084876 147.3
[M+Na]+ 249.066818 154.5
[M-H]- 225.070324 150.5
[M+NH4]+ 244.111423 167.4
[M+K]+ 265.040758 151.2
[M+H-H2O]+ 209.074860 142.4
[M+HCOO]- 271.075801 164.3
[M+CH3COO]- 285.091451 192.2
[M+Na-2H]- 247.052266 148.2
[M]+ 226.07705142 145.9
[M]- 226.07814858 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.