CID 4783927

852702-51-3

Structural Information

Molecular Formula
C14H12N2O6S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)NC2=CC3=C(C=C2)OCO3)[N+](=O)[O-]
InChI
InChI=1S/C14H12N2O6S/c1-23(19,20)10-3-4-11(12(7-10)16(17)18)15-9-2-5-13-14(6-9)22-8-21-13/h2-7,15H,8H2,1H3
InChIKey
FUVYUOPHDIDJOP-UHFFFAOYSA-N
Compound name
N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzodioxol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

336.0416 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.04888 170.7
[M+Na]+ 359.03082 177.6
[M-H]- 335.03432 180.2
[M+NH4]+ 354.07542 183.4
[M+K]+ 375.00476 172.4
[M+H-H2O]+ 319.03886 168.8
[M+HCOO]- 381.03980 188.9
[M+CH3COO]- 395.05545 201.2
[M+Na-2H]- 357.01627 179.8
[M]+ 336.04105 173.6
[M]- 336.04215 173.6
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