CID 319030

Brn 3456237

Structural Information

Molecular Formula
C16H17Cl2N3O3S
SMILES
C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)N(CCCl)CCCl
InChI
InChI=1S/C16H17Cl2N3O3S/c17-9-11-21(12-10-18)15-5-1-13(2-6-15)19-20-14-3-7-16(8-4-14)25(22,23)24/h1-8H,9-12H2,(H,22,23,24)
InChIKey
TZZKJIJYMBMITP-UHFFFAOYSA-N
Compound name
4-[[4-[bis(2-chloroethyl)amino]phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.03677 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.04405 189.2
[M+Na]+ 424.02599 196.5
[M-H]- 400.02949 198.0
[M+NH4]+ 419.07059 202.3
[M+K]+ 439.99993 190.9
[M+H-H2O]+ 384.03403 182.0
[M+HCOO]- 446.03497 202.6
[M+CH3COO]- 460.05062 225.8
[M+Na-2H]- 422.01144 193.1
[M]+ 401.03622 197.8
[M]- 401.03732 197.8
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.