CID 3762438

571153-23-6

Structural Information

Molecular Formula
C17H17NO4
SMILES
CC1=CC(=C(C=C1)C(C)C)OC2=C(C=C(C=C2)C=O)[N+](=O)[O-]
InChI
InChI=1S/C17H17NO4/c1-11(2)14-6-4-12(3)8-17(14)22-16-7-5-13(10-19)9-15(16)18(20)21/h4-11H,1-3H3
InChIKey
PRRGXOYMRFGKCH-UHFFFAOYSA-N
Compound name
4-(5-methyl-2-propan-2-ylphenoxy)-3-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.11575 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.123026 168.5
[M+Na]+ 322.104968 175.6
[M-H]- 298.108474 175.7
[M+NH4]+ 317.149573 183.0
[M+K]+ 338.078908 168.6
[M+H-H2O]+ 282.113010 165.2
[M+HCOO]- 344.113951 192.4
[M+CH3COO]- 358.129601 201.0
[M+Na-2H]- 320.090416 172.0
[M]+ 299.11520142 170.5
[M]- 299.11629858 170.5
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

No patent data available for this compound.