CID 75981

Brn 1087807

Structural Information

Molecular Formula
C18H21ClN2OS
SMILES
CN(C)CCCN1C2=C(C=CC(=C2)OC)SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C18H21ClN2OS/c1-20(2)9-4-10-21-15-11-13(19)5-7-17(15)23-18-8-6-14(22-3)12-16(18)21/h5-8,11-12H,4,9-10H2,1-3H3
InChIKey
PHFGHPHFFRTZMF-UHFFFAOYSA-N
Compound name
3-(2-chloro-8-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.10632 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.11360 177.9
[M+Na]+ 371.09554 186.6
[M-H]- 347.09904 182.8
[M+NH4]+ 366.14014 194.2
[M+K]+ 387.06948 181.0
[M+H-H2O]+ 331.10358 170.5
[M+HCOO]- 393.10452 188.2
[M+CH3COO]- 407.12017 188.5
[M+Na-2H]- 369.08099 180.9
[M]+ 348.10577 185.4
[M]- 348.10687 185.4
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

patents stripe