CID 2911546

Filastatin

Structural Information

Molecular Formula
C18H18ClN3O3
SMILES
CC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C18H18ClN3O3/c1-13-2-3-14(12-17(13)19)18(23)21-10-8-20(9-11-21)15-4-6-16(7-5-15)22(24)25/h2-7,12H,8-11H2,1H3
InChIKey
PNECWWUOUHGWQG-UHFFFAOYSA-N
Compound name
(3-chloro-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

10
Patents

359.10367 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.11095 183.5
[M+Na]+ 382.09289 188.5
[M-H]- 358.09639 189.6
[M+NH4]+ 377.13749 192.7
[M+K]+ 398.06683 178.9
[M+H-H2O]+ 342.10093 177.8
[M+HCOO]- 404.10187 196.4
[M+CH3COO]- 418.11752 207.4
[M+Na-2H]- 380.07834 185.9
[M]+ 359.10312 180.4
[M]- 359.10422 180.4
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

patents stripe