CID 3022548

2-chloro-n-methyl-6-nitrobenzylamine

Structural Information

Molecular Formula
C8H9ClN2O2
SMILES
CNCC1=C(C=CC=C1Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H9ClN2O2/c1-10-5-6-7(9)3-2-4-8(6)11(12)13/h2-4,10H,5H2,1H3
InChIKey
KLVFNRYOUGSYDE-UHFFFAOYSA-N
Compound name
1-(2-chloro-6-nitrophenyl)-N-methylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.03525 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.042526 139.5
[M+Na]+ 223.024468 147.5
[M-H]- 199.027974 143.2
[M+NH4]+ 218.069073 158.7
[M+K]+ 238.998408 140.3
[M+H-H2O]+ 183.032510 139.3
[M+HCOO]- 245.033451 161.9
[M+CH3COO]- 259.049101 180.4
[M+Na-2H]- 221.009916 147.1
[M]+ 200.03470142 140.0
[M]- 200.03579858 140.0
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

No patent data available for this compound.