CID 9588458

101931-81-1

Structural Information

Molecular Formula
C13H17F6N3O2
SMILES
CC1=C/C(=N\NC(=O)N)/C(C(C1)(C)C)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C13H17F6N3O2/c1-6-4-7(21-22-9(20)23)8(10(2,3)5-6)11(24,12(14,15)16)13(17,18)19/h4,8,24H,5H2,1-3H3,(H3,20,22,23)/b21-7+
InChIKey
WVCKLEAZQRVDSE-QPSGOUHRSA-N
Compound name
[(E)-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,5,5-trimethylcyclohex-2-en-1-ylidene]amino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.1225 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.12978 174.1
[M+Na]+ 384.11172 180.9
[M-H]- 360.11522 169.6
[M+NH4]+ 379.15632 187.8
[M+K]+ 400.08566 178.2
[M+H-H2O]+ 344.11976 164.9
[M+HCOO]- 406.12070 185.4
[M+CH3COO]- 420.13635 220.3
[M+Na-2H]- 382.09717 176.1
[M]+ 361.12195 162.1
[M]- 361.12305 162.1
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.