CID 42050

Brn 3077353

Structural Information

Molecular Formula
C19H14ClN3O6S2
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)S(=O)(=O)CCl)[N+](=O)[O-])SC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H14ClN3O6S2/c20-12-31(28,29)17-9-10-18(19(11-17)23(26)27)21-13-1-5-15(6-2-13)30-16-7-3-14(4-8-16)22(24)25/h1-11,21H,12H2
InChIKey
QUQUZQKPEDHIRY-UHFFFAOYSA-N
Compound name
4-(chloromethylsulfonyl)-2-nitro-N-[4-(4-nitrophenyl)sulfanylphenyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.00125 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.00853 205.2
[M+Na]+ 501.99047 207.0
[M-H]- 477.99397 212.9
[M+NH4]+ 497.03507 210.2
[M+K]+ 517.96441 191.7
[M+H-H2O]+ 461.99851 204.4
[M+HCOO]- 523.99945 214.5
[M+CH3COO]- 538.01510 219.3
[M+Na-2H]- 499.97592 212.3
[M]+ 479.00070 204.3
[M]- 479.00180 204.3
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.