CID 3023402

Isopropyl 4-(4-nitrophenyl)butyrate

Structural Information

Molecular Formula
C13H17NO4
SMILES
CC(C)OC(=O)CCCC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C13H17NO4/c1-10(2)18-13(15)5-3-4-11-6-8-12(9-7-11)14(16)17/h6-10H,3-5H2,1-2H3
InChIKey
WQUVMYDZSHRUNH-UHFFFAOYSA-N
Compound name
propan-2-yl 4-(4-nitrophenyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

251.11575 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.123026 157.9
[M+Na]+ 274.104968 163.0
[M-H]- 250.108474 161.1
[M+NH4]+ 269.149573 174.1
[M+K]+ 290.078908 157.8
[M+H-H2O]+ 234.113010 155.8
[M+HCOO]- 296.113951 180.9
[M+CH3COO]- 310.129601 189.8
[M+Na-2H]- 272.090416 161.7
[M]+ 251.11520142 159.2
[M]- 251.11629858 159.2
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