CID 57853808

2-(aminomethyl)-5-nitroaniline dihydrochloride

Structural Information

Molecular Formula
C7H9N3O2
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])N)CN
InChI
InChI=1S/C7H9N3O2/c8-4-5-1-2-6(10(11)12)3-7(5)9/h1-3H,4,8-9H2
InChIKey
SBGRFQHKAXLHKI-UHFFFAOYSA-N
Compound name
2-(aminomethyl)-5-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

167.06947 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.07675 130.2
[M+Na]+ 190.05869 137.4
[M-H]- 166.06219 133.5
[M+NH4]+ 185.10329 149.1
[M+K]+ 206.03263 131.4
[M+H-H2O]+ 150.06673 128.8
[M+HCOO]- 212.06767 157.3
[M+CH3COO]- 226.08332 176.9
[M+Na-2H]- 188.04414 137.5
[M]+ 167.06892 125.5
[M]- 167.07002 125.5
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