CID 12904

At 346

Structural Information

Molecular Formula
C13H14Cl2N2O2
SMILES
C1=CC2=C(C=C1N(CCCl)CCCl)C=C(N2)C(=O)O
InChI
InChI=1S/C13H14Cl2N2O2/c14-3-5-17(6-4-15)10-1-2-11-9(7-10)8-12(16-11)13(18)19/h1-2,7-8,16H,3-6H2,(H,18,19)
InChIKey
OYPDCLOVHXBMAY-UHFFFAOYSA-N
Compound name
5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

300.04324 Da
Monoisotopic Mass

3.6
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

literature stripe

Patent stripe

patents stripe