CID 69413

Iminodiacetonitrile

Structural Information

Molecular Formula
C4H5N3
SMILES
C(C#N)NCC#N
InChI
InChI=1S/C4H5N3/c5-1-3-7-4-2-6/h7H,3-4H2
InChIKey
BSRDNMMLQYNQQD-UHFFFAOYSA-N
Compound name
2-(cyanomethylamino)acetonitrile
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

3
References

1942
Patents

95.04835 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 96.055626 131.8
[M+Na]+ 118.03757 140.6
[M-H]- 94.041074 134.1
[M+NH4]+ 113.08217 147.0
[M+K]+ 134.01151 140.3
[M+H-H2O]+ 78.045610 117.7
[M+HCOO]- 140.04655 145.9
[M+CH3COO]- 154.06220 206.1
[M+Na-2H]- 116.02302 136.6
[M]+ 95.047801 123.7
[M]- 95.048899 123.7
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