CID 12899

731-76-0

Structural Information

Molecular Formula
C13H14Cl2N2O2
SMILES
C1=CC2=C(C(=C1)N(CCCl)CCCl)NC(=C2)C(=O)O
InChI
InChI=1S/C13H14Cl2N2O2/c14-4-6-17(7-5-15)11-3-1-2-9-8-10(13(18)19)16-12(9)11/h1-3,8,16H,4-7H2,(H,18,19)
InChIKey
NXEJUQMSIFIXKW-UHFFFAOYSA-N
Compound name
7-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.04324 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.05052 163.3
[M+Na]+ 323.03246 175.7
[M+NH4]+ 318.07706 170.8
[M+K]+ 339.00640 170.5
[M-H]- 299.03596 164.1
[M+Na-2H]- 321.01791 168.0
[M]+ 300.04269 165.7
[M]- 300.04379 165.7
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.