CID 88235

19768-75-3

Structural Information

Molecular Formula
C11H15Cl2NO3S
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)O)N(CCCl)CCCl
InChI
InChI=1S/C11H15Cl2NO3S/c1-9-2-3-10(18(15,16)17)8-11(9)14(6-4-12)7-5-13/h2-3,8H,4-7H2,1H3,(H,15,16,17)
InChIKey
DWUOZVCWMPJABS-UHFFFAOYSA-N
Compound name
3-[bis(2-chloroethyl)amino]-4-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.01498 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.02226 162.9
[M+Na]+ 334.00420 171.5
[M-H]- 310.00770 166.6
[M+NH4]+ 329.04880 179.5
[M+K]+ 349.97814 166.2
[M+H-H2O]+ 294.01224 158.9
[M+HCOO]- 356.01318 171.4
[M+CH3COO]- 370.02883 202.1
[M+Na-2H]- 331.98965 164.7
[M]+ 311.01443 170.3
[M]- 311.01553 170.3
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.