CID 12048

3-ethylpentane

Structural Information

Molecular Formula
C7H16
SMILES
CCC(CC)CC
InChI
InChI=1S/C7H16/c1-4-7(5-2)6-3/h7H,4-6H2,1-3H3
InChIKey
AORMDLNPRGXHHL-UHFFFAOYSA-N
Compound name
3-ethylpentane
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

4
References

20442
Patents

100.1252 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.13248 123.3
[M+Na]+ 123.11442 129.9
[M-H]- 99.117924 123.7
[M+NH4]+ 118.15902 146.9
[M+K]+ 139.08836 130.2
[M+H-H2O]+ 83.122460 119.2
[M+HCOO]- 145.12340 145.8
[M+CH3COO]- 159.13905 171.3
[M+Na-2H]- 121.09987 128.8
[M]+ 100.12465 124.4
[M]- 100.12575 124.4
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