CID 3079350

125424-22-8

Structural Information

Molecular Formula
C13H17ClN4O
SMILES
CCC1NN(C(=NN1C2=CC=C(C=C2)Cl)C(=O)C)C
InChI
InChI=1S/C13H17ClN4O/c1-4-12-15-17(3)13(9(2)19)16-18(12)11-7-5-10(14)6-8-11/h5-8,12,15H,4H2,1-3H3
InChIKey
KTTQNCPGLOVEFR-UHFFFAOYSA-N
Compound name
1-[5-(4-chlorophenyl)-6-ethyl-2-methyl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.1091 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11638 165.2
[M+Na]+ 303.09832 174.2
[M-H]- 279.10182 165.0
[M+NH4]+ 298.14292 176.2
[M+K]+ 319.07226 168.0
[M+H-H2O]+ 263.10636 155.8
[M+HCOO]- 325.10730 174.7
[M+CH3COO]- 339.12295 198.7
[M+Na-2H]- 301.08377 166.8
[M]+ 280.10855 164.8
[M]- 280.10965 164.8
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.