CID 178244283

3-hydroxy-4-isocyanato-2,6-dimethylcyclohexa-2,4-dien-1-one

Structural Information

Molecular Formula
C9H9NO3
SMILES
CC1C=C(C(=C(C1=O)C)O)N=C=O
InChI
InChI=1S/C9H9NO3/c1-5-3-7(10-4-11)9(13)6(2)8(5)12/h3,5,13H,1-2H3
InChIKey
CXMRWWAKWLWHHZ-UHFFFAOYSA-N
Compound name
3-hydroxy-4-isocyanato-2,6-dimethylcyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.05824 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.065516 132.7
[M+Na]+ 202.047458 142.8
[M-H]- 178.050964 137.5
[M+NH4]+ 197.092063 153.3
[M+K]+ 218.021398 140.9
[M+H-H2O]+ 162.055500 127.5
[M+HCOO]- 224.056441 158.1
[M+CH3COO]- 238.072091 184.1
[M+Na-2H]- 200.032906 137.6
[M]+ 179.05769142 134.1
[M]- 179.05878858 134.1
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.