CID 98967

3-tert-butyladipic acid

Structural Information

Molecular Formula
C10H18O4
SMILES
CC(C)(C)C(CCC(=O)O)CC(=O)O
InChI
InChI=1S/C10H18O4/c1-10(2,3)7(6-9(13)14)4-5-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKey
LHSCNQRBIIDZCB-UHFFFAOYSA-N
Compound name
3-tert-butylhexanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

412
Patents

202.12051 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.12779 146.8
[M+Na]+ 225.10973 151.9
[M-H]- 201.11323 144.1
[M+NH4]+ 220.15433 164.5
[M+K]+ 241.08367 151.4
[M+H-H2O]+ 185.11777 142.7
[M+HCOO]- 247.11871 163.1
[M+CH3COO]- 261.13436 182.4
[M+Na-2H]- 223.09518 147.9
[M]+ 202.11996 147.7
[M]- 202.12106 147.7
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