CID 87613711

Tert-butyl 2-iodopropanoate

Structural Information

Molecular Formula
C7H13IO2
SMILES
CC(C(=O)OC(C)(C)C)I
InChI
InChI=1S/C7H13IO2/c1-5(8)6(9)10-7(2,3)4/h5H,1-4H3
InChIKey
NNKTXCWMWMHUAZ-UHFFFAOYSA-N
Compound name
tert-butyl 2-iodopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

255.99603 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.00331 143.7
[M+Na]+ 278.98525 143.8
[M-H]- 254.98875 137.7
[M+NH4]+ 274.02985 160.3
[M+K]+ 294.95919 150.3
[M+H-H2O]+ 238.99329 136.1
[M+HCOO]- 300.99423 159.2
[M+CH3COO]- 315.00988 185.5
[M+Na-2H]- 276.97070 135.7
[M]+ 255.99548 143.2
[M]- 255.99658 143.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe