CID 114325

Ndr a-3528

Structural Information

Molecular Formula
C22H23F3N2S
SMILES
C=CCN(CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F)CC=C
InChI
InChI=1S/C22H23F3N2S/c1-3-12-26(13-4-2)14-7-15-27-18-8-5-6-9-20(18)28-21-11-10-17(16-19(21)27)22(23,24)25/h3-6,8-11,16H,1-2,7,12-15H2
InChIKey
PSICOFASYZDHQP-UHFFFAOYSA-N
Compound name
N,N-bis(prop-2-enyl)-3-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.1534 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.16068 194.7
[M+Na]+ 427.14262 201.4
[M-H]- 403.14612 194.5
[M+NH4]+ 422.18722 207.2
[M+K]+ 443.11656 193.4
[M+H-H2O]+ 387.15066 183.3
[M+HCOO]- 449.15160 203.6
[M+CH3COO]- 463.16725 229.5
[M+Na-2H]- 425.12807 195.6
[M]+ 404.15285 194.4
[M]- 404.15395 194.4
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.