CID 165590425

2-cyclopropyl-4-methyl-3,4-dihydro-2h-1-benzopyran-6-sulfonyl chloride

Structural Information

Molecular Formula
C13H15ClO3S
SMILES
CC1CC(OC2=C1C=C(C=C2)S(=O)(=O)Cl)C3CC3
InChI
InChI=1S/C13H15ClO3S/c1-8-6-13(9-2-3-9)17-12-5-4-10(7-11(8)12)18(14,15)16/h4-5,7-9,13H,2-3,6H2,1H3
InChIKey
BQOVGWMELOPBRC-UHFFFAOYSA-N
Compound name
2-cyclopropyl-4-methyl-3,4-dihydro-2H-chromene-6-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.04303 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.05031 154.9
[M+Na]+ 309.03225 165.4
[M-H]- 285.03575 163.8
[M+NH4]+ 304.07685 167.4
[M+K]+ 325.00619 161.7
[M+H-H2O]+ 269.04029 149.5
[M+HCOO]- 331.04123 164.6
[M+CH3COO]- 345.05688 198.7
[M+Na-2H]- 307.01770 159.4
[M]+ 286.04248 161.5
[M]- 286.04358 161.5
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.