CID 12257

Isopropyl formate

Structural Information

Molecular Formula
C4H8O2
SMILES
CC(C)OC=O
InChI
InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3
InChIKey
RMOUBSOVHSONPZ-UHFFFAOYSA-N
Compound name
propan-2-yl formate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

7
References

47224
Patents

88.05243 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 89.059706 113.9
[M+Na]+ 111.04165 122.1
[M-H]- 87.045154 114.8
[M+NH4]+ 106.08625 137.8
[M+K]+ 127.01559 123.3
[M+H-H2O]+ 71.049690 110.1
[M+HCOO]- 133.05063 138.2
[M+CH3COO]- 147.06628 165.0
[M+Na-2H]- 109.02710 121.0
[M]+ 88.051881 116.1
[M]- 88.052979 116.1
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