CID 3160254

832737-91-4

Structural Information

Molecular Formula
C9H11NO3
SMILES
CC1CCC2=C(C1)C(=NO2)C(=O)O
InChI
InChI=1S/C9H11NO3/c1-5-2-3-7-6(4-5)8(9(11)12)10-13-7/h5H,2-4H2,1H3,(H,11,12)
InChIKey
JEQXRRWEGDTRIC-UHFFFAOYSA-N
Compound name
5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

11
Patents

181.0739 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.081176 136.3
[M+Na]+ 204.063118 144.4
[M-H]- 180.066624 138.9
[M+NH4]+ 199.107723 155.9
[M+K]+ 220.037058 143.6
[M+H-H2O]+ 164.071160 130.8
[M+HCOO]- 226.072101 154.7
[M+CH3COO]- 240.087751 177.9
[M+Na-2H]- 202.048566 141.0
[M]+ 181.07335142 135.9
[M]- 181.07444858 135.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe