CID 101416067

Bicyclo[2.2.1]heptane-2,3-diol, 1,7,7-trimethyl-, 2-acetate, (1s,2s,3s,4r)-

Structural Information

Molecular Formula
C12H20O3
SMILES
CC(=O)OC1C(C2CCC1(C2(C)C)C)O
InChI
InChI=1S/C12H20O3/c1-7(13)15-10-9(14)8-5-6-12(10,4)11(8,2)3/h8-10,14H,5-6H2,1-4H3
InChIKey
QRRSWTCVSAQEPQ-UHFFFAOYSA-N
Compound name
(3-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

212.14125 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.14853 148.4
[M+Na]+ 235.13047 157.4
[M-H]- 211.13397 150.6
[M+NH4]+ 230.17507 176.3
[M+K]+ 251.10441 155.1
[M+H-H2O]+ 195.13851 146.8
[M+HCOO]- 257.13945 166.9
[M+CH3COO]- 271.15510 186.1
[M+Na-2H]- 233.11592 150.9
[M]+ 212.14070 150.2
[M]- 212.14180 150.2
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