CID 106352

68003-40-7

Structural Information

Molecular Formula
C9H12N2O5S
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)NCCO
InChI
InChI=1S/C9H12N2O5S/c1-7-2-3-8(11(13)14)6-9(7)17(15,16)10-4-5-12/h2-3,6,10,12H,4-5H2,1H3
InChIKey
PPOLVIMYSMIWCR-UHFFFAOYSA-N
Compound name
N-(2-hydroxyethyl)-2-methyl-5-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.0467 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.05398 150.8
[M+Na]+ 283.03592 157.3
[M-H]- 259.03942 153.4
[M+NH4]+ 278.08052 166.0
[M+K]+ 299.00986 150.0
[M+H-H2O]+ 243.04396 149.1
[M+HCOO]- 305.04490 169.8
[M+CH3COO]- 319.06055 185.4
[M+Na-2H]- 281.02137 157.5
[M]+ 260.04615 151.3
[M]- 260.04725 151.3
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.