CID 8458

2-methyl-5-nitrobenzenesulfonic acid

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

3
References

2304
Patents

217.00449 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.011766 138.8
[M+Na]+ 239.993708 147.3
[M-H]- 215.997214 142.1
[M+NH4]+ 235.038313 156.3
[M+K]+ 255.967648 140.6
[M+H-H2O]+ 200.001750 138.1
[M+HCOO]- 262.002691 157.7
[M+CH3COO]- 276.018341 174.4
[M+Na-2H]- 237.979156 145.8
[M]+ 217.00394142 139.5
[M]- 217.00503858 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