CID 126796207

1-methyl-3,4-dihydro-1h-2-benzopyran-1-carboxylic acid

Structural Information

Molecular Formula
C11H12O3
SMILES
CC1(C2=CC=CC=C2CCO1)C(=O)O
InChI
InChI=1S/C11H12O3/c1-11(10(12)13)9-5-3-2-4-8(9)6-7-14-11/h2-5H,6-7H2,1H3,(H,12,13)
InChIKey
MZTBZOYHVWOFEG-UHFFFAOYSA-N
Compound name
1-methyl-3,4-dihydroisochromene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.07864 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08592 139.0
[M+Na]+ 215.06786 146.5
[M-H]- 191.07136 142.9
[M+NH4]+ 210.11246 159.5
[M+K]+ 231.04180 145.6
[M+H-H2O]+ 175.07590 133.9
[M+HCOO]- 237.07684 157.4
[M+CH3COO]- 251.09249 179.7
[M+Na-2H]- 213.05331 147.2
[M]+ 192.07809 138.1
[M]- 192.07919 138.1
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.