CID 81762

Nitrilotriacetonitrile

Structural Information

Molecular Formula
C6H6N4
SMILES
C(C#N)N(CC#N)CC#N
InChI
InChI=1S/C6H6N4/c7-1-4-10(5-2-8)6-3-9/h4-6H2
InChIKey
LJAIDEYQVIJERM-UHFFFAOYSA-N
Compound name
2-[bis(cyanomethyl)amino]acetonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1098
Patents

134.05925 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.066526 154.5
[M+Na]+ 157.048468 161.2
[M-H]- 133.051974 158.4
[M+NH4]+ 152.093073 163.2
[M+K]+ 173.022408 160.8
[M+H-H2O]+ 117.056510 141.8
[M+HCOO]- 179.057451 161.1
[M+CH3COO]- 193.073101 232.7
[M+Na-2H]- 155.033916 154.6
[M]+ 134.05870142 147.4
[M]- 134.05979858 147.4
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