CID 6410625

Brn 5744900

Structural Information

Molecular Formula
C7H9N3O2S
SMILES
CC1=CC(=C(N=N1)N)SCC(=O)O
InChI
InChI=1S/C7H9N3O2S/c1-4-2-5(7(8)10-9-4)13-3-6(11)12/h2H,3H2,1H3,(H2,8,10)(H,11,12)
InChIKey
KHBUBCCHKWJDGB-UHFFFAOYSA-N
Compound name
2-(3-amino-6-methylpyridazin-4-yl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.04155 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.04883 140.1
[M+Na]+ 222.03077 148.9
[M-H]- 198.03427 139.9
[M+NH4]+ 217.07537 156.2
[M+K]+ 238.00471 145.5
[M+H-H2O]+ 182.03881 133.2
[M+HCOO]- 244.03975 155.8
[M+CH3COO]- 258.05540 182.5
[M+Na-2H]- 220.01622 142.4
[M]+ 199.04100 141.0
[M]- 199.04210 141.0
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.