CID 52437

Wv 841

Structural Information

Molecular Formula
C21H26N2O5
SMILES
CC1=CC(=C(C=C1OC(=O)C2=CC=CC=C2[N+](=O)[O-])C(C)C)OCCN(C)C
InChI
InChI=1S/C21H26N2O5/c1-14(2)17-13-19(15(3)12-20(17)27-11-10-22(4)5)28-21(24)16-8-6-7-9-18(16)23(25)26/h6-9,12-14H,10-11H2,1-5H3
InChIKey
YUKNTGWDBFYBSL-UHFFFAOYSA-N
Compound name
[4-[2-(dimethylamino)ethoxy]-2-methyl-5-propan-2-ylphenyl] 2-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.18417 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.19145 193.5
[M+Na]+ 409.17339 197.5
[M-H]- 385.17689 201.2
[M+NH4]+ 404.21799 204.4
[M+K]+ 425.14733 192.3
[M+H-H2O]+ 369.18143 188.7
[M+HCOO]- 431.18237 216.6
[M+CH3COO]- 445.19802 223.4
[M+Na-2H]- 407.15884 193.8
[M]+ 386.18362 197.8
[M]- 386.18472 197.8
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.