CID 3034714

Einecs 257-342-0

Structural Information

Molecular Formula
C7H15N3OS
SMILES
CC(C)(C)C(=O)NNC(=S)NC
InChI
InChI=1S/C7H15N3OS/c1-7(2,3)5(11)9-10-6(12)8-4/h1-4H3,(H,9,11)(H2,8,10,12)
InChIKey
RBCVXENZZZVCFS-UHFFFAOYSA-N
Compound name
1-(2,2-dimethylpropanoylamino)-3-methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

189.09358 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.10086 144.0
[M+Na]+ 212.08280 148.8
[M-H]- 188.08630 144.3
[M+NH4]+ 207.12740 163.3
[M+K]+ 228.05674 147.4
[M+H-H2O]+ 172.09084 138.1
[M+HCOO]- 234.09178 161.7
[M+CH3COO]- 248.10743 187.5
[M+Na-2H]- 210.06825 146.3
[M]+ 189.09303 142.8
[M]- 189.09413 142.8
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