CID 60703879

4-(aminomethyl)-2-nitrophenol; sulfuric acid

Structural Information

Molecular Formula
C7H8N2O3
SMILES
C1=CC(=C(C=C1CN)[N+](=O)[O-])O
InChI
InChI=1S/C7H8N2O3/c8-4-5-1-2-7(10)6(3-5)9(11)12/h1-3,10H,4,8H2
InChIKey
KIJGPVLYVMYULD-UHFFFAOYSA-N
Compound name
4-(aminomethyl)-2-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.0535 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.060776 130.1
[M+Na]+ 191.042718 137.7
[M-H]- 167.046224 132.7
[M+NH4]+ 186.087323 148.9
[M+K]+ 207.016658 131.7
[M+H-H2O]+ 151.050760 129.2
[M+HCOO]- 213.051701 155.7
[M+CH3COO]- 227.067351 172.1
[M+Na-2H]- 189.028166 137.7
[M]+ 168.05295142 126.8
[M]- 168.05404858 126.8
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

No patent data available for this compound.