CID 21704119

1037397-91-3

Structural Information

Molecular Formula
C8H10N2O2
SMILES
CC1=C(C=CC(=C1)CN)[N+](=O)[O-]
InChI
InChI=1S/C8H10N2O2/c1-6-4-7(5-9)2-3-8(6)10(11)12/h2-4H,5,9H2,1H3
InChIKey
GWCJEHOVOSYKBV-UHFFFAOYSA-N
Compound name
(3-methyl-4-nitrophenyl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

166.07423 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.08151 132.0
[M+Na]+ 189.06345 139.7
[M-H]- 165.06695 135.7
[M+NH4]+ 184.10805 151.6
[M+K]+ 205.03739 133.9
[M+H-H2O]+ 149.07149 130.9
[M+HCOO]- 211.07243 158.5
[M+CH3COO]- 225.08808 175.8
[M+Na-2H]- 187.04890 139.4
[M]+ 166.07368 129.5
[M]- 166.07478 129.5
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