CID 175651

N'-(3-tert-butyl-5-isothiazolyl)-n,n-diethylurea

Structural Information

Molecular Formula
C12H21N3OS
SMILES
CCN(CC)C(=O)NC1=CC(=NS1)C(C)(C)C
InChI
InChI=1S/C12H21N3OS/c1-6-15(7-2)11(16)13-10-8-9(14-17-10)12(3,4)5/h8H,6-7H2,1-5H3,(H,13,16)
InChIKey
GYIHINZFYQWRMV-UHFFFAOYSA-N
Compound name
3-(3-tert-butyl-1,2-thiazol-5-yl)-1,1-diethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

255.14053 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.14781 162.4
[M+Na]+ 278.12975 168.5
[M-H]- 254.13325 166.3
[M+NH4]+ 273.17435 180.9
[M+K]+ 294.10369 167.2
[M+H-H2O]+ 238.13779 155.3
[M+HCOO]- 300.13873 180.4
[M+CH3COO]- 314.15438 201.4
[M+Na-2H]- 276.11520 162.6
[M]+ 255.13998 166.3
[M]- 255.14108 166.3
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

patents stripe