CID 42052

Brn 3079396

Structural Information

Molecular Formula
C26H20Cl2N4O8S3
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)S(=O)(=O)CCl)[N+](=O)[O-])SC3=CC=C(C=C3)NC4=C(C=C(C=C4)S(=O)(=O)CCl)[N+](=O)[O-]
InChI
InChI=1S/C26H20Cl2N4O8S3/c27-15-42(37,38)21-9-11-23(25(13-21)31(33)34)29-17-1-5-19(6-2-17)41-20-7-3-18(4-8-20)30-24-12-10-22(43(39,40)16-28)14-26(24)32(35)36/h1-14,29-30H,15-16H2
InChIKey
CONQGENNIDUUPO-UHFFFAOYSA-N
Compound name
4-(chloromethylsulfonyl)-N-[4-[4-[4-(chloromethylsulfonyl)-2-nitroanilino]phenyl]sulfanylphenyl]-2-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

681.98206 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.98934 236.2
[M+Na]+ 704.97128 248.0
[M+NH4]+ 700.01588 239.8
[M+K]+ 720.94522 241.4
[M-H]- 680.97478 243.4
[M+Na-2H]- 702.95673 245.2
[M]+ 681.98151 241.3
[M]- 681.98261 241.3
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.