CID 3113422

2'-methyl-4'-nitromethanesulfonanilide

Structural Information

Molecular Formula
C8H10N2O4S
SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])NS(=O)(=O)C
InChI
InChI=1S/C8H10N2O4S/c1-6-5-7(10(11)12)3-4-8(6)9-15(2,13)14/h3-5,9H,1-2H3
InChIKey
AIQHVXHIXVZPIN-UHFFFAOYSA-N
Compound name
N-(2-methyl-4-nitrophenyl)methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

230.03613 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.043406 143.5
[M+Na]+ 253.025348 151.2
[M-H]- 229.028854 147.8
[M+NH4]+ 248.069953 160.8
[M+K]+ 268.999288 144.5
[M+H-H2O]+ 213.033390 142.0
[M+HCOO]- 275.034331 164.1
[M+CH3COO]- 289.049981 182.8
[M+Na-2H]- 251.010796 150.6
[M]+ 230.03558142 144.1
[M]- 230.03667858 144.1
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

patents stripe