CID 44148458

Einecs 286-341-8

Structural Information

Molecular Formula
C22H21N6O2
SMILES
CC1=NN(N=C1C2=CC=CC=C2)C3=CC4=C(C=C3)C=C(C(=O)O4)N5C=[N+](CN5C)C
InChI
InChI=1S/C22H21N6O2/c1-15-21(16-7-5-4-6-8-16)24-28(23-15)18-10-9-17-11-19(22(29)30-20(17)12-18)27-14-25(2)13-26(27)3/h4-12,14H,13H2,1-3H3/q+1
InChIKey
VFAKKRGEUQLULG-UHFFFAOYSA-N
Compound name
3-(2,4-dimethyl-3H-1,2,4-triazol-4-ium-1-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.1726 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.17988 202.0
[M+Na]+ 424.16182 214.2
[M-H]- 400.16532 211.1
[M+NH4]+ 419.20642 207.6
[M+K]+ 440.13576 201.7
[M+H-H2O]+ 384.16986 191.9
[M+HCOO]- 446.17080 217.7
[M+CH3COO]- 460.18645 211.2
[M+Na-2H]- 422.14727 203.5
[M]+ 401.17205 205.5
[M]- 401.17315 205.5
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.