CID 134141

Fluphenazine-n-mustard

Structural Information

Molecular Formula
C22H25ClF3N3S
SMILES
C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCCl
InChI
InChI=1S/C22H25ClF3N3S/c23-8-11-28-14-12-27(13-15-28)9-3-10-29-18-4-1-2-5-20(18)30-21-7-6-17(16-19(21)29)22(24,25)26/h1-2,4-7,16H,3,8-15H2
InChIKey
WHVNGICQKYBDDP-UHFFFAOYSA-N
Compound name
10-[3-[4-(2-chloroethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)phenothiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

67
Patents

455.141 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.14828 204.8
[M+Na]+ 478.13022 211.6
[M-H]- 454.13372 203.1
[M+NH4]+ 473.17482 212.8
[M+K]+ 494.10416 202.0
[M+H-H2O]+ 438.13826 191.7
[M+HCOO]- 500.13920 202.0
[M+CH3COO]- 514.15485 209.8
[M+Na-2H]- 476.11567 204.1
[M]+ 455.14045 202.3
[M]- 455.14155 202.3
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