CID 14962255

4-tert-butylbenzoic anhydride

Structural Information

Molecular Formula
C22H26O3
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)OC(=O)C2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C22H26O3/c1-21(2,3)17-11-7-15(8-12-17)19(23)25-20(24)16-9-13-18(14-10-16)22(4,5)6/h7-14H,1-6H3
InChIKey
KKDPRVYYZZUPLR-UHFFFAOYSA-N
Compound name
(4-tert-butylbenzoyl) 4-tert-butylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

444
Patents

338.1882 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.19548 181.1
[M+Na]+ 361.17742 187.1
[M-H]- 337.18092 187.8
[M+NH4]+ 356.22202 195.0
[M+K]+ 377.15136 184.3
[M+H-H2O]+ 321.18546 174.0
[M+HCOO]- 383.18640 198.7
[M+CH3COO]- 397.20205 212.6
[M+Na-2H]- 359.16287 183.3
[M]+ 338.18765 184.3
[M]- 338.18875 184.3
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