CID 38094

Brn 2888412

Structural Information

Molecular Formula
C20H25ClN2O3
SMILES
CC(C)(C)NCC(COC1=CC=C(C=C1)NC2=CC=C(C=CC2=O)Cl)O
InChI
InChI=1S/C20H25ClN2O3/c1-20(2,3)22-12-16(24)13-26-17-8-6-15(7-9-17)23-18-10-4-14(21)5-11-19(18)25/h4-11,16,22,24H,12-13H2,1-3H3,(H,23,25)
InChIKey
SLOFMNJNPTZBKE-UHFFFAOYSA-N
Compound name
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-5-chlorocyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.15536 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.16264 188.9
[M+Na]+ 399.14458 193.6
[M-H]- 375.14808 195.1
[M+NH4]+ 394.18918 200.2
[M+K]+ 415.11852 194.6
[M+H-H2O]+ 359.15262 181.9
[M+HCOO]- 421.15356 205.2
[M+CH3COO]- 435.16921 220.1
[M+Na-2H]- 397.13003 190.9
[M]+ 376.15481 189.4
[M]- 376.15591 189.4
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

No patent data available for this compound.