CID 12573611

1,3,6-naphthalenetrisulfonyl chloride

Structural Information

Molecular Formula
C10H5Cl3O6S3
SMILES
C1=CC2=C(C=C(C=C2C=C1S(=O)(=O)Cl)S(=O)(=O)Cl)S(=O)(=O)Cl
InChI
InChI=1S/C10H5Cl3O6S3/c11-20(14,15)7-1-2-9-6(3-7)4-8(21(12,16)17)5-10(9)22(13,18)19/h1-5H
InChIKey
ZBJSGOMTEOPTBH-UHFFFAOYSA-N
Compound name
naphthalene-1,3,6-trisulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

250
Patents

421.8314 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.83868 181.8
[M+Na]+ 444.82062 191.7
[M-H]- 420.82412 185.8
[M+NH4]+ 439.86522 194.6
[M+K]+ 460.79456 184.9
[M+H-H2O]+ 404.82866 180.3
[M+HCOO]- 466.82960 173.8
[M+CH3COO]- 480.84525 210.5
[M+Na-2H]- 442.80607 188.0
[M]+ 421.83085 189.1
[M]- 421.83195 189.1
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