CID 94458

2h-1-benzopyran-2-one, 3-(4-chloro-1h-pyrazol-1-yl)-7-(4-methyl-5-phenyl-2h-1,2,3-triazol-2-yl)-

Structural Information

Molecular Formula
C21H14ClN5O2
SMILES
CC1=NN(N=C1C2=CC=CC=C2)C3=CC4=C(C=C3)C=C(C(=O)O4)N5C=C(C=N5)Cl
InChI
InChI=1S/C21H14ClN5O2/c1-13-20(14-5-3-2-4-6-14)25-27(24-13)17-8-7-15-9-18(21(28)29-19(15)10-17)26-12-16(22)11-23-26/h2-12H,1H3
InChIKey
XPCRQHRLGGKEPE-UHFFFAOYSA-N
Compound name
3-(4-chloropyrazol-1-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

403.0836 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.09088 195.3
[M+Na]+ 426.07282 209.3
[M-H]- 402.07632 205.1
[M+NH4]+ 421.11742 203.2
[M+K]+ 442.04676 201.7
[M+H-H2O]+ 386.08086 183.0
[M+HCOO]- 448.08180 209.9
[M+CH3COO]- 462.09745 205.9
[M+Na-2H]- 424.05827 195.9
[M]+ 403.08305 202.5
[M]- 403.08415 202.5
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

patents stripe