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

12
Patents

230.03613 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.04341 143.5
[M+Na]+ 253.02535 151.2
[M-H]- 229.02885 147.8
[M+NH4]+ 248.06995 160.8
[M+K]+ 268.99929 144.5
[M+H-H2O]+ 213.03339 142.0
[M+HCOO]- 275.03433 164.1
[M+CH3COO]- 289.04998 182.8
[M+Na-2H]- 251.01080 150.6
[M]+ 230.03558 144.1
[M]- 230.03668 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