CID 112565

63123-28-4

Structural Information

Molecular Formula
C19H23N2O
SMILES
CCN1C(=CC(=C1C)C=CC2=[N+](C3=CC=CC=C3O2)CC)C
InChI
InChI=1S/C19H23N2O/c1-5-20-14(3)13-16(15(20)4)11-12-19-21(6-2)17-9-7-8-10-18(17)22-19/h7-13H,5-6H2,1-4H3/q+1
InChIKey
KMQDOZANIHQUGP-UHFFFAOYSA-N
Compound name
3-ethyl-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethenyl]-1,3-benzoxazol-3-ium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

295.18103 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.18831 174.6
[M+Na]+ 318.17025 186.0
[M-H]- 294.17375 181.8
[M+NH4]+ 313.21485 191.4
[M+K]+ 334.14419 175.8
[M+H-H2O]+ 278.17829 169.8
[M+HCOO]- 340.17923 196.5
[M+CH3COO]- 354.19488 199.4
[M+Na-2H]- 316.15570 177.7
[M]+ 295.18048 180.1
[M]- 295.18158 180.1
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.