CID 135442834

Nsc658804

Structural Information

Molecular Formula
C17H20N2O2S
SMILES
CC1(CC(=C(C(=O)C1)/C=N/C(=S)NCC2=CC=CC=C2)O)C
InChI
InChI=1S/C17H20N2O2S/c1-17(2)8-14(20)13(15(21)9-17)11-19-16(22)18-10-12-6-4-3-5-7-12/h3-7,11,20H,8-10H2,1-2H3,(H,18,22)/b19-11+
InChIKey
NTGDKFQHMQVEDN-YBFXNURJSA-N
Compound name
(3E)-1-benzyl-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.12454 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13182 172.7
[M+Na]+ 339.11376 178.5
[M-H]- 315.11726 178.9
[M+NH4]+ 334.15836 189.1
[M+K]+ 355.08770 173.4
[M+H-H2O]+ 299.12180 165.6
[M+HCOO]- 361.12274 189.8
[M+CH3COO]- 375.13839 208.9
[M+Na-2H]- 337.09921 173.9
[M]+ 316.12399 172.2
[M]- 316.12509 172.2
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.