CID 80144

6044-66-2

Structural Information

Molecular Formula
C35H47NS
SMILES
CCCCCCCCC1=CC2=C(C=C1)N(C3=C(S2)C=C(C=C3)CCCCCCCC)CC4=CC=CC=C4
InChI
InChI=1S/C35H47NS/c1-3-5-7-9-11-14-18-29-22-24-32-34(26-29)37-35-27-30(19-15-12-10-8-6-4-2)23-25-33(35)36(32)28-31-20-16-13-17-21-31/h13,16-17,20-27H,3-12,14-15,18-19,28H2,1-2H3
InChIKey
BIJMTMUECQSXDH-UHFFFAOYSA-N
Compound name
10-benzyl-3,7-dioctylphenothiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

513.3429 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.35018 233.3
[M+Na]+ 536.33212 235.8
[M-H]- 512.33562 236.8
[M+NH4]+ 531.37672 240.7
[M+K]+ 552.30606 225.4
[M+H-H2O]+ 496.34016 221.1
[M+HCOO]- 558.34110 242.0
[M+CH3COO]- 572.35675 249.5
[M+Na-2H]- 534.31757 230.1
[M]+ 513.34235 238.9
[M]- 513.34345 238.9
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

patents stripe