CID 5276864

4-(3-aminopropylamino)-3-nitro-benzonitrile

Structural Information

Molecular Formula
C10H12N4O2
SMILES
C1=CC(=C(C=C1C#N)[N+](=O)[O-])NCCCN
InChI
InChI=1S/C10H12N4O2/c11-4-1-5-13-9-3-2-8(7-12)6-10(9)14(15)16/h2-3,6,13H,1,4-5,11H2
InChIKey
NEWMGJCDJJKCHO-UHFFFAOYSA-N
Compound name
4-(3-aminopropylamino)-3-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

220.09602 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.10330 152.5
[M+Na]+ 243.08524 159.8
[M-H]- 219.08874 154.9
[M+NH4]+ 238.12984 167.2
[M+K]+ 259.05918 153.6
[M+H-H2O]+ 203.09328 143.2
[M+HCOO]- 265.09422 174.7
[M+CH3COO]- 279.10987 199.7
[M+Na-2H]- 241.07069 157.8
[M]+ 220.09547 144.6
[M]- 220.09657 144.6
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.