CID 171051

Prosulfalin

Structural Information

Molecular Formula
C14H22N4O6S2
SMILES
CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N=S(C)C)[N+](=O)[O-]
InChI
InChI=1S/C14H22N4O6S2/c1-5-7-16(8-6-2)14-12(17(19)20)9-11(10-13(14)18(21)22)26(23,24)15-25(3)4/h9-10H,5-8H2,1-4H3
InChIKey
LKVOXDJKFRBRQV-UHFFFAOYSA-N
Compound name
N-(dimethyl-lambda4-sulfanylidene)-4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6818
Patents

406.09808 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.105356 188.8
[M+Na]+ 429.087298 190.2
[M-H]- 405.090804 220.1
[M+NH4]+ 424.131903 227.3
[M+K]+ 445.061238 178.5
[M+H-H2O]+ 389.095340 188.0
[M+HCOO]- 451.096281 232.5
[M+CH3COO]- 465.111931 217.1
[M+Na-2H]- 427.072746 193.6
[M]+ 406.09753142 212.9
[M]- 406.09862858 212.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe