CID 135409071

913524-45-5

Structural Information

Molecular Formula
C18H18N2O2S
SMILES
CC1(CC(=C(C(=O)C1)/C=N/C2=NC(=CS2)C3=CC=CC=C3)O)C
InChI
InChI=1S/C18H18N2O2S/c1-18(2)8-15(21)13(16(22)9-18)10-19-17-20-14(11-23-17)12-6-4-3-5-7-12/h3-7,10-11,21H,8-9H2,1-2H3/b19-10+
InChIKey
FYXOISPGMXTDCL-VXLYETTFSA-N
Compound name
3-hydroxy-5,5-dimethyl-2-[(E)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1089 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.11618 175.1
[M+Na]+ 349.09812 183.9
[M-H]- 325.10162 184.2
[M+NH4]+ 344.14272 192.1
[M+K]+ 365.07206 178.2
[M+H-H2O]+ 309.10616 167.3
[M+HCOO]- 371.10710 193.1
[M+CH3COO]- 385.12275 186.6
[M+Na-2H]- 347.08357 175.5
[M]+ 326.10835 176.6
[M]- 326.10945 176.6
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.