CID 39620

50332-11-1

Structural Information

Molecular Formula
C16H16ClNO5
SMILES
CC1=C(C2=CC3=C(C=C2N1C(=O)CCCCl)OCO3)CC(=O)O
InChI
InChI=1S/C16H16ClNO5/c1-9-10(6-16(20)21)11-5-13-14(23-8-22-13)7-12(11)18(9)15(19)3-2-4-17/h5,7H,2-4,6,8H2,1H3,(H,20,21)
InChIKey
FAGBXKXOWVYBDZ-UHFFFAOYSA-N
Compound name
2-[5-(4-chlorobutanoyl)-6-methyl-[1,3]dioxolo[4,5-f]indol-7-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.0717 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.07898 176.9
[M+Na]+ 360.06092 187.3
[M-H]- 336.06442 181.9
[M+NH4]+ 355.10552 192.9
[M+K]+ 376.03486 184.6
[M+H-H2O]+ 320.06896 172.6
[M+HCOO]- 382.06990 190.2
[M+CH3COO]- 396.08555 206.5
[M+Na-2H]- 358.04637 177.6
[M]+ 337.07115 186.3
[M]- 337.07225 186.3
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.