CID 21951714

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

Structural Information

Molecular Formula
C11H12O3
SMILES
CC1(CCC2=CC=CC=C2O1)C(=O)O
InChI
InChI=1S/C11H12O3/c1-11(10(12)13)7-6-8-4-2-3-5-9(8)14-11/h2-5H,6-7H2,1H3,(H,12,13)
InChIKey
VQBHRCHDEHKUIT-UHFFFAOYSA-N
Compound name
2-methyl-3,4-dihydrochromene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

192.07864 Da
Monoisotopic Mass

2.1
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

literature stripe

Patent stripe

patents stripe