CID 9579530

1-(2-hydroxyethyl)-3-[(e)-(3-methylisothiazol-5-yl)methyleneamino]thiourea

Structural Information

Molecular Formula
C8H12N4OS2
SMILES
CC1=NSC(=C1)/C=N/NC(=S)NCCO
InChI
InChI=1S/C8H12N4OS2/c1-6-4-7(15-12-6)5-10-11-8(14)9-2-3-13/h4-5,13H,2-3H2,1H3,(H2,9,11,14)/b10-5+
InChIKey
ZPEIMARFBDKMRV-BJMVGYQFSA-N
Compound name
1-(2-hydroxyethyl)-3-[(E)-(3-methyl-1,2-thiazol-5-yl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.04526 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.05254 150.4
[M+Na]+ 267.03448 157.2
[M-H]- 243.03798 152.5
[M+NH4]+ 262.07908 168.1
[M+K]+ 283.00842 152.4
[M+H-H2O]+ 227.04252 143.0
[M+HCOO]- 289.04346 165.8
[M+CH3COO]- 303.05911 194.5
[M+Na-2H]- 265.01993 151.4
[M]+ 244.04471 151.3
[M]- 244.04581 151.3
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.