CID 166000691

2-[6-bromo-4-(methoxycarbonyl)-1h-indol-1-yl]acetic acid

Structural Information

Molecular Formula
C12H10BrNO4
SMILES
COC(=O)C1=C2C=CN(C2=CC(=C1)Br)CC(=O)O
InChI
InChI=1S/C12H10BrNO4/c1-18-12(17)9-4-7(13)5-10-8(9)2-3-14(10)6-11(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKey
LEVRPJYHOZMTEU-UHFFFAOYSA-N
Compound name
2-(6-bromo-4-methoxycarbonylindol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.9793 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.986576 159.1
[M+Na]+ 333.968518 172.1
[M-H]- 309.972024 164.6
[M+NH4]+ 329.013123 178.6
[M+K]+ 349.942458 161.3
[M+H-H2O]+ 293.976560 158.9
[M+HCOO]- 355.977501 178.6
[M+CH3COO]- 369.993151 198.1
[M+Na-2H]- 331.953966 163.4
[M]+ 310.97875142 182.0
[M]- 310.97984858 182.0
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

No patent data available for this compound.