CID 66969

110-47-4

Structural Information

Molecular Formula
C6H11NO
SMILES
CC(C)OCCC#N
InChI
InChI=1S/C6H11NO/c1-6(2)8-5-3-4-7/h6H,3,5H2,1-2H3
InChIKey
BMSYXLRQGIFLFO-UHFFFAOYSA-N
Compound name
3-propan-2-yloxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

190
Patents

113.08406 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.09134 120.9
[M+Na]+ 136.07328 129.8
[M-H]- 112.07678 121.9
[M+NH4]+ 131.11788 141.6
[M+K]+ 152.04722 130.1
[M+H-H2O]+ 96.081320 110.1
[M+HCOO]- 158.08226 140.7
[M+CH3COO]- 172.09791 184.6
[M+Na-2H]- 134.05873 127.0
[M]+ 113.08351 118.0
[M]- 113.08461 118.0
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