CID 42051

Brn 3077482

Structural Information

Molecular Formula
C19H14ClN3O7S2
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)S(=O)(=O)CCl)[N+](=O)[O-])S(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H14ClN3O7S2/c20-12-32(29,30)17-9-10-18(19(11-17)23(26)27)21-13-1-5-15(6-2-13)31(28)16-7-3-14(4-8-16)22(24)25/h1-11,21H,12H2
InChIKey
VRHCECFQINDBLE-UHFFFAOYSA-N
Compound name
4-(chloromethylsulfonyl)-2-nitro-N-[4-(4-nitrophenyl)sulfinylphenyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.99615 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.00343 199.4
[M+Na]+ 517.98537 212.3
[M+NH4]+ 513.02997 204.6
[M+K]+ 533.95931 208.2
[M-H]- 493.98887 205.9
[M+Na-2H]- 515.97082 207.6
[M]+ 494.99560 203.9
[M]- 494.99670 203.9
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.