CID 80461951

1468880-49-0

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

CC1(CCC2=C(C1)C(=NO2)C(=O)O)C

InChI

InChI=1S/C10H13NO3/c1-10(2)4-3-7-6(5-10)8(9(12)13)11-14-7/h3-5H2,1-2H3,(H,12,13)

InChIKey

PIIRUPQVCHKAJS-UHFFFAOYSA-N

Compound name

5,5-dimethyl-6,7-dihydro-4H-1,2-benzoxazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 195.08954 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	196.096816	140.1
[M+Na]+	218.078758	148.8
[M-H]-	194.082264	142.9
[M+NH4]+	213.123363	161.3
[M+K]+	234.052698	148.0
[M+H-H2O]+	178.086800	135.2
[M+HCOO]-	240.087741	158.2
[M+CH3COO]-	254.103391	180.5
[M+Na-2H]-	216.064206	145.6
[M]+	195.08899142	140.4
[M]-	195.09008858	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe