CID 66795

97-06-3

Structural Information

Molecular Formula
C7H7NO5S
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C7H7NO5S/c1-5-2-3-6(14(11,12)13)4-7(5)8(9)10/h2-4H,1H3,(H,11,12,13)
InChIKey
GJYYWZTYFNSZRP-UHFFFAOYSA-N
Compound name
4-methyl-3-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

233
Patents

217.00449 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.01177 138.8
[M+Na]+ 239.99371 147.3
[M-H]- 215.99721 142.1
[M+NH4]+ 235.03831 156.3
[M+K]+ 255.96765 140.6
[M+H-H2O]+ 200.00175 138.1
[M+HCOO]- 262.00269 157.7
[M+CH3COO]- 276.01834 174.4
[M+Na-2H]- 237.97916 145.8
[M]+ 217.00394 139.5
[M]- 217.00504 139.5
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