CID 140667

Heptane, 2,3,5-trimethyl-

Structural Information

Molecular Formula
C10H22
SMILES
CCC(C)CC(C)C(C)C
InChI
InChI=1S/C10H22/c1-6-9(4)7-10(5)8(2)3/h8-10H,6-7H2,1-5H3
InChIKey
YKPNYFKOKKKGNM-UHFFFAOYSA-N
Compound name
2,3,5-trimethylheptane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1030
Patents

142.17215 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.179426 137.6
[M+Na]+ 165.161368 142.6
[M-H]- 141.164874 137.6
[M+NH4]+ 160.205973 159.4
[M+K]+ 181.135308 142.8
[M+H-H2O]+ 125.169410 133.1
[M+HCOO]- 187.170351 157.1
[M+CH3COO]- 201.186001 182.1
[M+Na-2H]- 163.146816 138.9
[M]+ 142.17160142 138.5
[M]- 142.17269858 138.5
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