CID 3049906

Brn 1169191

Structural Information

Molecular Formula
C18H18Cl2N2O2S
SMILES
COC1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)N(CCCl)CCCl
InChI
InChI=1S/C18H18Cl2N2O2S/c1-24-13-6-7-17-15(12-13)22(14-4-2-3-5-16(14)25-17)18(23)21(10-8-19)11-9-20/h2-7,12H,8-11H2,1H3
InChIKey
DLAWEOIUCDBVFY-UHFFFAOYSA-N
Compound name
N,N-bis(2-chloroethyl)-2-methoxyphenothiazine-10-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.0466 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.05388 184.2
[M+Na]+ 419.03582 192.2
[M-H]- 395.03932 188.3
[M+NH4]+ 414.08042 198.7
[M+K]+ 435.00976 186.4
[M+H-H2O]+ 379.04386 177.8
[M+HCOO]- 441.04480 189.2
[M+CH3COO]- 455.06045 221.9
[M+Na-2H]- 417.02127 186.7
[M]+ 396.04605 192.7
[M]- 396.04715 192.7
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.