CID 135409052

Nsc657421

Structural Information

Molecular Formula
C16H17NO2S
SMILES
CC1(CC(=C(C(=O)C1)C=NC(=S)C2=CC=CC=C2)O)C
InChI
InChI=1S/C16H17NO2S/c1-16(2)8-13(18)12(14(19)9-16)10-17-15(20)11-6-4-3-5-7-11/h3-7,10,18H,8-9H2,1-2H3
InChIKey
FOVDIPMQJHZVQJ-UHFFFAOYSA-N
Compound name
N-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.098 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.10528 164.3
[M+Na]+ 310.08722 171.4
[M-H]- 286.09072 171.0
[M+NH4]+ 305.13182 182.3
[M+K]+ 326.06116 166.7
[M+H-H2O]+ 270.09526 157.8
[M+HCOO]- 332.09620 180.9
[M+CH3COO]- 346.11185 201.4
[M+Na-2H]- 308.07267 165.4
[M]+ 287.09745 164.4
[M]- 287.09855 164.4
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.