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]+ 237.042526 148.5
[M+Na]+ 259.024468 158.2
[M-H]- 235.027974 149.8
[M+NH4]+ 254.069073 167.1
[M+K]+ 274.998408 152.1
[M+H-H2O]+ 219.032510 143.4
[M+HCOO]- 281.033451 165.5
[M+CH3COO]- 295.049101 187.2
[M+Na-2H]- 257.009916 152.5
[M]+ 236.03470142 149.3
[M]- 236.03579858 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.