CID 45266852

2-iminio-3-(7-chloroindol-3-yl)propionate

Structural Information

Molecular Formula
C11H9ClN2O2
SMILES
C1=CC2=C(C(=C1)Cl)NC=C2CC(=N)C(=O)O
InChI
InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,13-14H,4H2,(H,15,16)
InChIKey
RZLZHCIMBPNTHP-UHFFFAOYSA-N
Compound name
3-(7-chloro-1H-indol-3-yl)-2-iminopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

236.03525 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.04253 148.5
[M+Na]+ 259.02447 158.2
[M-H]- 235.02797 149.8
[M+NH4]+ 254.06907 167.1
[M+K]+ 274.99841 152.1
[M+H-H2O]+ 219.03251 143.4
[M+HCOO]- 281.03345 165.5
[M+CH3COO]- 295.04910 187.2
[M+Na-2H]- 257.00992 152.5
[M]+ 236.03470 149.3
[M]- 236.03580 149.3
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

No patent data available for this compound.