CID 29131252

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

Structural Information

Molecular Formula
C12H11BrN2O3
SMILES
C1=CC(=CC2=C1C=CN2CC(=O)NCC(=O)O)Br
InChI
InChI=1S/C12H11BrN2O3/c13-9-2-1-8-3-4-15(10(8)5-9)7-11(16)14-6-12(17)18/h1-5H,6-7H2,(H,14,16)(H,17,18)
InChIKey
CWLHYPMSORHOPU-UHFFFAOYSA-N
Compound name
2-[[2-(6-bromoindol-1-yl)acetyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

309.9953 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.002576 160.4
[M+Na]+ 332.984518 171.7
[M-H]- 308.988024 165.5
[M+NH4]+ 328.029123 179.4
[M+K]+ 348.958458 160.1
[M+H-H2O]+ 292.992560 159.3
[M+HCOO]- 354.993501 180.7
[M+CH3COO]- 369.009151 199.7
[M+Na-2H]- 330.969966 165.7
[M]+ 309.99475142 180.8
[M]- 309.99584858 180.8
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