CID 39618

50332-08-6

Structural Information

Molecular Formula
C17H13NO5S
SMILES
CC1=C(C2=CC3=C(C=C2N1C(=O)C4=CC=CS4)OCO3)CC(=O)O
InChI
InChI=1S/C17H13NO5S/c1-9-10(6-16(19)20)11-5-13-14(23-8-22-13)7-12(11)18(9)17(21)15-3-2-4-24-15/h2-5,7H,6,8H2,1H3,(H,19,20)
InChIKey
HHWDIOVTZBAVKQ-UHFFFAOYSA-N
Compound name
2-[6-methyl-5-(thiophene-2-carbonyl)-[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

343.05145 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.05873 177.9
[M+Na]+ 366.04067 189.0
[M-H]- 342.04417 187.7
[M+NH4]+ 361.08527 195.3
[M+K]+ 382.01461 188.1
[M+H-H2O]+ 326.04871 175.5
[M+HCOO]- 388.04965 193.7
[M+CH3COO]- 402.06530 190.8
[M+Na-2H]- 364.02612 176.1
[M]+ 343.05090 187.3
[M]- 343.05200 187.3
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.