CID 381408

Nsc667953

Structural Information

Molecular Formula
C14H14N2O5S
SMILES
CNC1=C(C=C(C=C1)OC)S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C14H14N2O5S/c1-15-11-8-7-10(21-2)9-14(11)22(19,20)13-6-4-3-5-12(13)16(17)18/h3-9,15H,1-2H3
InChIKey
GZFALTFVEVCIOD-UHFFFAOYSA-N
Compound name
4-methoxy-N-methyl-2-(2-nitrophenyl)sulfonylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.06235 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.06963 168.6
[M+Na]+ 345.05157 175.2
[M-H]- 321.05507 175.7
[M+NH4]+ 340.09617 181.7
[M+K]+ 361.02551 167.4
[M+H-H2O]+ 305.05961 165.0
[M+HCOO]- 367.06055 188.8
[M+CH3COO]- 381.07620 200.2
[M+Na-2H]- 343.03702 175.3
[M]+ 322.06180 170.5
[M]- 322.06290 170.5
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.