CID 1097626

Brn 3567059

Structural Information

Molecular Formula
C13H14Cl2N2O4S
SMILES
C1=CC2=C(C=C1S(=O)(=O)N(CCCl)CCCl)C(=CN2)C(=O)O
InChI
InChI=1S/C13H14Cl2N2O4S/c14-3-5-17(6-4-15)22(20,21)9-1-2-12-10(7-9)11(8-16-12)13(18)19/h1-2,7-8,16H,3-6H2,(H,18,19)
InChIKey
XNCVEGWDJODWJT-UHFFFAOYSA-N
Compound name
5-[bis(2-chloroethyl)sulfamoyl]-1H-indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

8
Patents

364.00513 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.01241 176.1
[M+Na]+ 386.99435 185.5
[M-H]- 362.99785 178.6
[M+NH4]+ 382.03895 191.3
[M+K]+ 402.96829 179.6
[M+H-H2O]+ 347.00239 172.0
[M+HCOO]- 409.00333 182.8
[M+CH3COO]- 423.01898 207.5
[M+Na-2H]- 384.97980 178.1
[M]+ 364.00458 184.5
[M]- 364.00568 184.5
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