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

14
Patents

181.0739 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.08118 132.6
[M+Na]+ 204.06312 138.2
[M-H]- 180.06662 136.2
[M+NH4]+ 199.10772 150.6
[M+K]+ 220.03706 141.0
[M+H-H2O]+ 164.07116 127.3
[M+HCOO]- 226.07210 150.5
[M+CH3COO]- 240.08775 178.8
[M+Na-2H]- 202.04857 137.8
[M]+ 181.07335 128.7
[M]- 181.07445 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