CID 19425

2-methylpropanedinitrile

Structural Information

Molecular Formula
C4H4N2
SMILES
CC(C#N)C#N
InChI
InChI=1S/C4H4N2/c1-4(2-5)3-6/h4H,1H3
InChIKey
LXUTYOVUICAOGH-UHFFFAOYSA-N
Compound name
2-methylpropanedinitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1523
Patents

80.037445 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 81.044721 129.6
[M+Na]+ 103.02666 139.1
[M-H]- 79.030169 132.3
[M+NH4]+ 98.071268 145.5
[M+K]+ 119.00060 138.7
[M+H-H2O]+ 63.034705 116.0
[M+HCOO]- 125.03565 142.6
[M+CH3COO]- 139.05130 203.5
[M+Na-2H]- 101.01211 133.6
[M]+ 80.036896 121.7
[M]- 80.037994 121.7
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