CID 470957

120983-25-7

Structural Information

Molecular Formula
C18H11ClN4O4S2
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)NC3=CC=C(C=C3)S(=O)(=O)NC4=NN=CS4
InChI
InChI=1S/C18H11ClN4O4S2/c19-14-15(17(25)13-4-2-1-3-12(13)16(14)24)21-10-5-7-11(8-6-10)29(26,27)23-18-22-20-9-28-18/h1-9,21H,(H,22,23)
InChIKey
DZFPJPJWFSAOTN-UHFFFAOYSA-N
Compound name
4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.99103 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.99831 198.7
[M+Na]+ 468.98025 209.3
[M-H]- 444.98375 207.4
[M+NH4]+ 464.02485 208.9
[M+K]+ 484.95419 201.3
[M+H-H2O]+ 428.98829 191.8
[M+HCOO]- 490.98923 206.9
[M+CH3COO]- 505.00488 208.0
[M+Na-2H]- 466.96570 202.6
[M]+ 445.99048 204.4
[M]- 445.99158 204.4
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.