CID 5273763

Chembl375100

Structural Information

Molecular Formula
C16H18ClNO3
SMILES
CCCC1(C2=C(CCO1)C3=C(N2)C=CC=C3Cl)CC(=O)O
InChI
InChI=1S/C16H18ClNO3/c1-2-7-16(9-13(19)20)15-10(6-8-21-16)14-11(17)4-3-5-12(14)18-15/h3-5,18H,2,6-9H2,1H3,(H,19,20)
InChIKey
HIUCMSOZJUWFMB-UHFFFAOYSA-N
Compound name
2-(5-chloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

307.09753 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.10481 168.9
[M+Na]+ 330.08675 178.6
[M-H]- 306.09025 171.1
[M+NH4]+ 325.13135 186.9
[M+K]+ 346.06069 172.9
[M+H-H2O]+ 290.09479 163.6
[M+HCOO]- 352.09573 180.0
[M+CH3COO]- 366.11138 179.9
[M+Na-2H]- 328.07220 173.1
[M]+ 307.09698 172.2
[M]- 307.09808 172.2
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