CID 42687

Brn 3016045

Structural Information

Molecular Formula
C17H18Cl2N2O4S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)NC2=CC=C(C=C2)C(=O)O)N(CCCl)CCCl
InChI
InChI=1S/C17H18Cl2N2O4S/c18-8-10-21(11-9-19)15-2-1-3-16(12-15)26(24,25)20-14-6-4-13(5-7-14)17(22)23/h1-7,12,20H,8-11H2,(H,22,23)
InChIKey
OGJGPDROOLZFIW-UHFFFAOYSA-N
Compound name
4-[[3-[bis(2-chloroethyl)amino]phenyl]sulfonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.03644 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.04372 189.2
[M+Na]+ 439.02566 195.4
[M-H]- 415.02916 195.4
[M+NH4]+ 434.07026 200.5
[M+K]+ 454.99960 189.4
[M+H-H2O]+ 399.03370 183.0
[M+HCOO]- 461.03464 197.8
[M+CH3COO]- 475.05029 222.6
[M+Na-2H]- 437.01111 190.9
[M]+ 416.03589 196.3
[M]- 416.03699 196.3
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.