CID 15754793

139888-73-6

Structural Information

Molecular Formula
C9H16N4O3S
SMILES
CC(C)(CO)C1=NN=C(S1)N(C)C(=O)NCO
InChI
InChI=1S/C9H16N4O3S/c1-9(2,4-14)6-11-12-8(17-6)13(3)7(16)10-5-15/h14-15H,4-5H2,1-3H3,(H,10,16)
InChIKey
DTHWCHKKPRAOFO-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)-1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,3,4-thiadiazol-2-yl]-1-methylurea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

260.0943 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.10158 158.6
[M+Na]+ 283.08352 164.6
[M-H]- 259.08702 158.7
[M+NH4]+ 278.12812 173.8
[M+K]+ 299.05746 163.2
[M+H-H2O]+ 243.09156 151.6
[M+HCOO]- 305.09250 173.8
[M+CH3COO]- 319.10815 195.1
[M+Na-2H]- 281.06897 160.1
[M]+ 260.09375 161.0
[M]- 260.09485 161.0
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.