CID 113014

Benzoic acid, 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-5-nitro-

Structural Information

Molecular Formula
C23H29NO5
SMILES
CCC(C)(C)C1=CC(=C(C=C1)OC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O)C(C)(C)CC
InChI
InChI=1S/C23H29NO5/c1-7-22(3,4)15-9-11-20(18(13-15)23(5,6)8-2)29-19-12-10-16(24(27)28)14-17(19)21(25)26/h9-14H,7-8H2,1-6H3,(H,25,26)
InChIKey
CJWHTIHYKSLYDE-UHFFFAOYSA-N
Compound name
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

399.20456 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.21184 195.8
[M+Na]+ 422.19378 200.3
[M-H]- 398.19728 201.2
[M+NH4]+ 417.23838 205.5
[M+K]+ 438.16772 193.3
[M+H-H2O]+ 382.20182 192.8
[M+HCOO]- 444.20276 213.2
[M+CH3COO]- 458.21841 219.0
[M+Na-2H]- 420.17923 199.4
[M]+ 399.20401 198.4
[M]- 399.20511 198.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe