CID 3052718

1-(2-fluoroethyl)-3-mesityl-1-nitrosourea

Structural Information

Molecular Formula
C12H16FN3O2
SMILES
CC1=CC(=C(C(=C1)C)NC(=O)N(CCF)N=O)C
InChI
InChI=1S/C12H16FN3O2/c1-8-6-9(2)11(10(3)7-8)14-12(17)16(15-18)5-4-13/h6-7H,4-5H2,1-3H3,(H,14,17)
InChIKey
JEUCLOCQSGVRSR-UHFFFAOYSA-N
Compound name
1-(2-fluoroethyl)-1-nitroso-3-(2,4,6-trimethylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.12265 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.12993 156.3
[M+Na]+ 276.11187 163.6
[M-H]- 252.11537 161.9
[M+NH4]+ 271.15647 174.3
[M+K]+ 292.08581 163.2
[M+H-H2O]+ 236.11991 147.9
[M+HCOO]- 298.12085 183.7
[M+CH3COO]- 312.13650 209.4
[M+Na-2H]- 274.09732 159.5
[M]+ 253.12210 158.8
[M]- 253.12320 158.8
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.