CID 72214906

3-amino-5-(aminomethyl)benzonitrile

Structural Information

Molecular Formula
C8H9N3
SMILES
C1=C(C=C(C=C1C#N)N)CN
InChI
InChI=1S/C8H9N3/c9-4-6-1-7(5-10)3-8(11)2-6/h1-3H,4,9,11H2
InChIKey
LTKCNBZVUAONSB-UHFFFAOYSA-N
Compound name
3-amino-5-(aminomethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

147.07965 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.086926 134.0
[M+Na]+ 170.068868 143.8
[M-H]- 146.072374 136.8
[M+NH4]+ 165.113473 152.4
[M+K]+ 186.042808 140.8
[M+H-H2O]+ 130.076910 121.8
[M+HCOO]- 192.077851 155.6
[M+CH3COO]- 206.093501 192.7
[M+Na-2H]- 168.054316 138.9
[M]+ 147.07910142 125.9
[M]- 147.08019858 125.9
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.