CID 7017673

4h,5h,6h,7h,8h-cyclohepta[d][1,2]oxazole-3-carboxylic acid

Structural Information

Molecular Formula
C9H11NO3
SMILES
C1CCC2=C(CC1)ON=C2C(=O)O
InChI
InChI=1S/C9H11NO3/c11-9(12)8-6-4-2-1-3-5-7(6)13-10-8/h1-5H2,(H,11,12)
InChIKey
IOXIIOUTRNRNQM-UHFFFAOYSA-N
Compound name
5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

181.0739 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.081176 132.6
[M+Na]+ 204.063118 138.2
[M-H]- 180.066624 136.2
[M+NH4]+ 199.107723 150.6
[M+K]+ 220.037058 141.0
[M+H-H2O]+ 164.071160 127.3
[M+HCOO]- 226.072101 150.5
[M+CH3COO]- 240.087751 178.8
[M+Na-2H]- 202.048566 137.8
[M]+ 181.07335142 128.7
[M]- 181.07444858 128.7
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

patents stripe