CID 522384

2-chloro-3-methylbutanenitrile

Structural Information

Molecular Formula
C5H8ClN
SMILES
CC(C)C(C#N)Cl
InChI
InChI=1S/C5H8ClN/c1-4(2)5(6)3-7/h4-5H,1-2H3
InChIKey
GMPPCOCINGLLFH-UHFFFAOYSA-N
Compound name
2-chloro-3-methylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

117.03453 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.04181 121.1
[M+Na]+ 140.02375 131.1
[M-H]- 116.02725 122.3
[M+NH4]+ 135.06835 142.4
[M+K]+ 155.99769 129.3
[M+H-H2O]+ 100.03179 111.5
[M+HCOO]- 162.03273 136.1
[M+CH3COO]- 176.04838 184.4
[M+Na-2H]- 138.00920 126.0
[M]+ 117.03398 117.6
[M]- 117.03508 117.6
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