CID 234406

6323-42-8

Structural Information

Molecular Formula
C28H22N4O2S5
SMILES
C1=CC=C2C(=C1)N=C(S2)SCNC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)NCSC5=NC6=CC=CC=C6S5
InChI
InChI=1S/C28H22N4O2S5/c33-39(34,21-13-9-19(10-14-21)29-17-35-27-31-23-5-1-3-7-25(23)37-27)22-15-11-20(12-16-22)30-18-36-28-32-24-6-2-4-8-26(24)38-28/h1-16,29-30H,17-18H2
InChIKey
AATWFVPUDNISEP-UHFFFAOYSA-N
Compound name
N-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-[4-(1,3-benzothiazol-2-ylsulfanylmethylamino)phenyl]sulfonylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.0346 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.04188 232.8
[M+Na]+ 629.02382 245.0
[M-H]- 605.02732 240.4
[M+NH4]+ 624.06842 239.0
[M+K]+ 644.99776 231.7
[M+H-H2O]+ 589.03186 229.7
[M+HCOO]- 651.03280 233.4
[M+CH3COO]- 665.04845 237.9
[M+Na-2H]- 627.00927 241.8
[M]+ 606.03405 234.7
[M]- 606.03515 234.7
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.