CID 179436

1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methylurea

Structural Information

Molecular Formula
C8H14N4OS
SMILES
CC(C)(C)C1=NN=C(S1)NC(=O)NC
InChI
InChI=1S/C8H14N4OS/c1-8(2,3)5-11-12-7(14-5)10-6(13)9-4/h1-4H3,(H2,9,10,12,13)
InChIKey
QNZVDHFCJIENKD-UHFFFAOYSA-N
Compound name
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methylurea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

10
Patents

214.08884 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.096116 148.7
[M+Na]+ 237.078058 156.6
[M-H]- 213.081564 150.5
[M+NH4]+ 232.122663 167.0
[M+K]+ 253.051998 154.6
[M+H-H2O]+ 197.086100 141.8
[M+HCOO]- 259.087041 166.3
[M+CH3COO]- 273.102691 188.7
[M+Na-2H]- 235.063506 151.5
[M]+ 214.08829142 150.4
[M]- 214.08938858 150.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe