CID 90716102

Tdbzcholine

Structural Information

Molecular Formula
C14H17F3N3O2
SMILES
C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)C2(N=N2)C(F)(F)F
InChI
InChI=1S/C14H17F3N3O2/c1-20(2,3)8-9-22-12(21)10-4-6-11(7-5-10)13(18-19-13)14(15,16)17/h4-7H,8-9H2,1-3H3/q+1
InChIKey
IQGNIBHYFCIEEE-UHFFFAOYSA-N
Compound name
trimethyl-[2-[4-[3-(trifluoromethyl)diazirin-3-yl]benzoyl]oxyethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.1273 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13458 161.7
[M+Na]+ 339.11652 171.5
[M-H]- 315.12002 164.7
[M+NH4]+ 334.16112 171.4
[M+K]+ 355.09046 163.3
[M+H-H2O]+ 299.12456 154.7
[M+HCOO]- 361.12550 179.4
[M+CH3COO]- 375.14115 204.9
[M+Na-2H]- 337.10197 171.9
[M]+ 316.12675 163.5
[M]- 316.12785 163.5
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

No patent data available for this compound.