CID 175654

N-methyl-n-isopropyl-n'-(3-isobutyl-5-isothiazolyl)urea

Structural Information

Molecular Formula
C12H21N3OS
SMILES
CC(C)CC1=NSC(=C1)NC(=O)N(C)C(C)C
InChI
InChI=1S/C12H21N3OS/c1-8(2)6-10-7-11(17-14-10)13-12(16)15(5)9(3)4/h7-9H,6H2,1-5H3,(H,13,16)
InChIKey
FXENXNNLADNVOI-UHFFFAOYSA-N
Compound name
1-methyl-3-[3-(2-methylpropyl)-1,2-thiazol-5-yl]-1-propan-2-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 162.6
[M+Na]+ 278.12975 167.7
[M-H]- 254.13325 166.3
[M+NH4]+ 273.17435 180.7
[M+K]+ 294.10369 166.9
[M+H-H2O]+ 238.13779 155.0
[M+HCOO]- 300.13873 179.9
[M+CH3COO]- 314.15438 203.5
[M+Na-2H]- 276.11520 159.8
[M]+ 255.13998 165.9
[M]- 255.14108 165.9
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