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]+ 311.98658 159.1
[M+Na]+ 333.96852 172.1
[M-H]- 309.97202 164.6
[M+NH4]+ 329.01312 178.6
[M+K]+ 349.94246 161.3
[M+H-H2O]+ 293.97656 158.9
[M+HCOO]- 355.97750 178.6
[M+CH3COO]- 369.99315 198.1
[M+Na-2H]- 331.95397 163.4
[M]+ 310.97875 182.0
[M]- 310.97985 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.