CID 3064413

Phenol, 4-(2-amino-1,3,4-thiadiazol-5-yl)-2-methoxy-, hydrochloride, hydrate

Structural Information

Molecular Formula
C9H9N3O2S
SMILES
COC1=C(C=CC(=C1)C2=NN=C(S2)N)O
InChI
InChI=1S/C9H9N3O2S/c1-14-7-4-5(2-3-6(7)13)8-11-12-9(10)15-8/h2-4,13H,1H3,(H2,10,12)
InChIKey
BSPCBZUBIMXXLE-UHFFFAOYSA-N
Compound name
4-(5-amino-1,3,4-thiadiazol-2-yl)-2-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

223.04155 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.048826 144.9
[M+Na]+ 246.030768 155.5
[M-H]- 222.034274 148.7
[M+NH4]+ 241.075373 162.2
[M+K]+ 262.004708 151.4
[M+H-H2O]+ 206.038810 137.8
[M+HCOO]- 268.039751 163.4
[M+CH3COO]- 282.055401 185.3
[M+Na-2H]- 244.016216 146.9
[M]+ 223.04100142 146.9
[M]- 223.04209858 146.9
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