CID 49767930

2-(benzothiophen-2-yl)-n4,n6-bis(2-dimethylaminoethyl)pyrimidine-4,6-diamine

Structural Information

Molecular Formula
C20H28N6S
SMILES
CN(C)CCNC1=CC(=NC(=N1)C2=CC3=CC=CC=C3S2)NCCN(C)C
InChI
InChI=1S/C20H28N6S/c1-25(2)11-9-21-18-14-19(22-10-12-26(3)4)24-20(23-18)17-13-15-7-5-6-8-16(15)27-17/h5-8,13-14H,9-12H2,1-4H3,(H2,21,22,23,24)
InChIKey
XWBUYGGTWNCCLI-UHFFFAOYSA-N
Compound name
2-(1-benzothiophen-2-yl)-4-N,6-N-bis[2-(dimethylamino)ethyl]pyrimidine-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.20963 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.21691 190.2
[M+Na]+ 407.19885 196.4
[M-H]- 383.20235 198.1
[M+NH4]+ 402.24345 203.1
[M+K]+ 423.17279 192.0
[M+H-H2O]+ 367.20689 179.9
[M+HCOO]- 429.20783 211.9
[M+CH3COO]- 443.22348 235.7
[M+Na-2H]- 405.18430 193.7
[M]+ 384.20908 196.8
[M]- 384.21018 196.8
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.