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 207.1
[M+Na]+ 517.98537 208.2
[M-H]- 493.98887 214.7
[M+NH4]+ 513.02997 211.1
[M+K]+ 533.95931 193.6
[M+H-H2O]+ 477.99341 206.3
[M+HCOO]- 539.99435 215.7
[M+CH3COO]- 554.01000 221.0
[M+Na-2H]- 515.97082 214.1
[M]+ 494.99560 206.2
[M]- 494.99670 206.2
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.