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 164.4
[M+Na]+ 323.03246 173.6
[M-H]- 299.03596 165.9
[M+NH4]+ 318.07706 181.6
[M+K]+ 339.00640 167.2
[M+H-H2O]+ 283.04050 159.0
[M+HCOO]- 345.04144 176.8
[M+CH3COO]- 359.05709 200.8
[M+Na-2H]- 321.01791 167.0
[M]+ 300.04269 169.5
[M]- 300.04379 169.5
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.