CID 178244291

2,3-dihydroxy-4-isothiocyanato-6-methylcyclohexa-2,4-dien-1-one

Structural Information

Molecular Formula
C8H7NO3S
SMILES
CC1C=C(C(=C(C1=O)O)O)N=C=S
InChI
InChI=1S/C8H7NO3S/c1-4-2-5(9-3-13)7(11)8(12)6(4)10/h2,4,11-12H,1H3
InChIKey
OSAXLUBXMVRCAS-UHFFFAOYSA-N
Compound name
2,3-dihydroxy-4-isothiocyanato-6-methylcyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.01466 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.021936 137.0
[M+Na]+ 220.003878 146.7
[M-H]- 196.007384 140.3
[M+NH4]+ 215.048483 156.5
[M+K]+ 235.977818 142.8
[M+H-H2O]+ 180.011920 131.8
[M+HCOO]- 242.012861 155.6
[M+CH3COO]- 256.028511 182.4
[M+Na-2H]- 217.989326 138.8
[M]+ 197.01411142 138.2
[M]- 197.01520858 138.2
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.