CID 3043966

4,6-dimethyl-3-(1h-tetrazol-5-yl)coumarin

Structural Information

Molecular Formula
C12H10N4O2
SMILES
CC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=NNN=N3
InChI
InChI=1S/C12H10N4O2/c1-6-3-4-9-8(5-6)7(2)10(12(17)18-9)11-13-15-16-14-11/h3-5H,1-2H3,(H,13,14,15,16)
InChIKey
KZUGEWLMVUIEQL-UHFFFAOYSA-N
Compound name
4,6-dimethyl-3-(2H-tetrazol-5-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

242.08037 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.087646 153.2
[M+Na]+ 265.069588 166.8
[M-H]- 241.073094 156.6
[M+NH4]+ 260.114193 166.7
[M+K]+ 281.043528 162.1
[M+H-H2O]+ 225.077630 144.2
[M+HCOO]- 287.078571 172.9
[M+CH3COO]- 301.094221 166.2
[M+Na-2H]- 263.055036 160.1
[M]+ 242.07982142 157.0
[M]- 242.08091858 157.0
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