CID 80518196

3-(ethylsulfanyl)pyridazine-4-carboxylic acid

Structural Information

Molecular Formula
C7H8N2O2S
SMILES
CCSC1=C(C=CN=N1)C(=O)O
InChI
InChI=1S/C7H8N2O2S/c1-2-12-6-5(7(10)11)3-4-8-9-6/h3-4H,2H2,1H3,(H,10,11)
InChIKey
XZKJSHZZVOPANI-UHFFFAOYSA-N
Compound name
3-ethylsulfanylpyridazine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.03065 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.03793 135.7
[M+Na]+ 207.01987 144.6
[M-H]- 183.02337 135.8
[M+NH4]+ 202.06447 152.8
[M+K]+ 222.99381 141.8
[M+H-H2O]+ 167.02791 129.0
[M+HCOO]- 229.02885 151.2
[M+CH3COO]- 243.04450 177.0
[M+Na-2H]- 205.00532 139.2
[M]+ 184.03010 138.0
[M]- 184.03120 138.0
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

No patent data available for this compound.