CID 178244189

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

Structural Information

Molecular Formula
C8H7NO4
SMILES
CC1C=C(C(=C(C1=O)O)O)N=C=O
InChI
InChI=1S/C8H7NO4/c1-4-2-5(9-3-10)7(12)8(13)6(4)11/h2,4,12-13H,1H3
InChIKey
RZARVKCCEKZFCX-UHFFFAOYSA-N
Compound name
2,3-dihydroxy-4-isocyanato-6-methylcyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.0375 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.044776 131.8
[M+Na]+ 204.026718 141.8
[M-H]- 180.030224 135.3
[M+NH4]+ 199.071323 151.6
[M+K]+ 220.000658 139.8
[M+H-H2O]+ 164.034760 126.8
[M+HCOO]- 226.035701 156.3
[M+CH3COO]- 240.051351 180.8
[M+Na-2H]- 202.012166 136.8
[M]+ 181.03695142 132.5
[M]- 181.03804858 132.5
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.