CID 452516

129224-78-8

Structural Information

Molecular Formula
C18H26N4S2
SMILES
CN(C)CCSC1=CC=CC(=C1)C2=NC(=NC=C2)SCCN(C)C
InChI
InChI=1S/C18H26N4S2/c1-21(2)10-12-23-16-7-5-6-15(14-16)17-8-9-19-18(20-17)24-13-11-22(3)4/h5-9,14H,10-13H2,1-4H3
InChIKey
CPMOHYYYNYDKDJ-UHFFFAOYSA-N
Compound name
2-[3-[2-[2-(dimethylamino)ethylsulfanyl]pyrimidin-4-yl]phenyl]sulfanyl-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

362.15988 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.16716 182.2
[M+Na]+ 385.14910 188.0
[M-H]- 361.15260 187.8
[M+NH4]+ 380.19370 193.8
[M+K]+ 401.12304 182.5
[M+H-H2O]+ 345.15714 172.1
[M+HCOO]- 407.15808 194.7
[M+CH3COO]- 421.17373 225.4
[M+Na-2H]- 383.13455 182.4
[M]+ 362.15933 188.2
[M]- 362.16043 188.2
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