CID 5458497

Murexine chloride hydrochloride

Structural Information

Molecular Formula
C11H18N3O2
SMILES
C[N+](C)(C)CCOC(=O)/C=C/C1=CN=CN1
InChI
InChI=1S/C11H17N3O2/c1-14(2,3)6-7-16-11(15)5-4-10-8-12-9-13-10/h4-5,8-9H,6-7H2,1-3H3/p+1
InChIKey
XDPGNNXEHPAHCJ-UHFFFAOYSA-O
Compound name
2-[(E)-3-(1H-imidazol-5-yl)prop-2-enoyl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

20
Patents

224.13991 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.14719 150.7
[M+Na]+ 247.12913 156.9
[M-H]- 223.13263 151.6
[M+NH4]+ 242.17373 167.7
[M+K]+ 263.10307 149.5
[M+H-H2O]+ 207.13717 146.1
[M+HCOO]- 269.13811 171.6
[M+CH3COO]- 283.15376 182.5
[M+Na-2H]- 245.11458 158.3
[M]+ 224.13936 150.5
[M]- 224.14046 150.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe