CID 161887

Einecs 252-770-4

Structural Information

Molecular Formula
C22H24N3O2
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=[N+](C4=CC=CC=C4N3C)C
InChI
InChI=1S/C22H24N3O2/c1-5-25(6-2)16-12-11-15-13-17(22(26)27-20(15)14-16)21-23(3)18-9-7-8-10-19(18)24(21)4/h7-14H,5-6H2,1-4H3/q+1
InChIKey
WLMBBHKEDKVSJO-UHFFFAOYSA-N
Compound name
7-(diethylamino)-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

113
Patents

362.18686 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.19414 192.5
[M+Na]+ 385.17608 203.4
[M-H]- 361.17958 201.9
[M+NH4]+ 380.22068 205.6
[M+K]+ 401.15002 193.4
[M+H-H2O]+ 345.18412 185.1
[M+HCOO]- 407.18506 213.5
[M+CH3COO]- 421.20071 218.1
[M+Na-2H]- 383.16153 198.3
[M]+ 362.18631 199.0
[M]- 362.18741 199.0
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