CID 3016283

3-amino-6-nitrotoluene-4-sulphonic acid

Structural Information

Molecular Formula
C7H8N2O5S
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)N
InChI
InChI=1S/C7H8N2O5S/c1-4-2-5(8)7(15(12,13)14)3-6(4)9(10)11/h2-3H,8H2,1H3,(H,12,13,14)
InChIKey
FGHYCAHVTIVKDB-UHFFFAOYSA-N
Compound name
2-amino-4-methyl-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

232.0154 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.022676 141.5
[M+Na]+ 255.004618 149.7
[M-H]- 231.008124 144.3
[M+NH4]+ 250.049223 157.9
[M+K]+ 270.978558 142.5
[M+H-H2O]+ 215.012660 140.4
[M+HCOO]- 277.013601 160.5
[M+CH3COO]- 291.029251 179.9
[M+Na-2H]- 252.990066 147.5
[M]+ 232.01485142 140.7
[M]- 232.01594858 140.7
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