CID 13287824

2h-1-benzopyran-6-carboxylic acid, 3,4-dihydro-3-(1h-imidazol-1-yl)-2-methyl-, cis-monohydrochloride

Structural Information

Molecular Formula
C14H14N2O3
SMILES
CC1C(CC2=C(O1)C=CC(=C2)C(=O)O)N3C=CN=C3
InChI
InChI=1S/C14H14N2O3/c1-9-12(16-5-4-15-8-16)7-11-6-10(14(17)18)2-3-13(11)19-9/h2-6,8-9,12H,7H2,1H3,(H,17,18)
InChIKey
VCKLNJFLUYKOFP-UHFFFAOYSA-N
Compound name
3-imidazol-1-yl-2-methyl-3,4-dihydro-2H-chromene-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

258.10043 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.107706 157.3
[M+Na]+ 281.089648 165.4
[M-H]- 257.093154 161.8
[M+NH4]+ 276.134253 172.1
[M+K]+ 297.063588 162.7
[M+H-H2O]+ 241.097690 149.3
[M+HCOO]- 303.098631 174.1
[M+CH3COO]- 317.114281 168.8
[M+Na-2H]- 279.075096 160.5
[M]+ 258.09988142 157.0
[M]- 258.10097858 157.0
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