CID 3043967

8-chloro-4-methyl-3-(1h-tetrazol-5-yl)coumarin

Structural Information

Molecular Formula
C11H7ClN4O2
SMILES
CC1=C(C(=O)OC2=C1C=CC=C2Cl)C3=NNN=N3
InChI
InChI=1S/C11H7ClN4O2/c1-5-6-3-2-4-7(12)9(6)18-11(17)8(5)10-13-15-16-14-10/h2-4H,1H3,(H,13,14,15,16)
InChIKey
QUAWYAXCXRJKHT-UHFFFAOYSA-N
Compound name
8-chloro-4-methyl-3-(2H-tetrazol-5-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

262.02576 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.03304 154.4
[M+Na]+ 285.01498 168.8
[M-H]- 261.01848 157.5
[M+NH4]+ 280.05958 167.8
[M+K]+ 300.98892 163.1
[M+H-H2O]+ 245.02302 145.5
[M+HCOO]- 307.02396 169.5
[M+CH3COO]- 321.03961 167.2
[M+Na-2H]- 283.00043 161.2
[M]+ 262.02521 159.7
[M]- 262.02631 159.7
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