CID 300125

42388-75-0

Structural Information

Molecular Formula
C20H24ClN7
SMILES
CC1=CC(=NC(=N1)NC2=NC3=C(N2)C=C(C=C3)Cl)NCCN(CC=C)CC=C
InChI
InChI=1S/C20H24ClN7/c1-4-9-28(10-5-2)11-8-22-18-12-14(3)23-19(26-18)27-20-24-16-7-6-15(21)13-17(16)25-20/h4-7,12-13H,1-2,8-11H2,3H3,(H3,22,23,24,25,26,27)
InChIKey
SASMBUVNGXXJEA-UHFFFAOYSA-N
Compound name
4-N-[2-[bis(prop-2-enyl)amino]ethyl]-2-N-(6-chloro-1H-benzimidazol-2-yl)-6-methylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.17816 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.18544 196.8
[M+Na]+ 420.16738 204.9
[M-H]- 396.17088 199.4
[M+NH4]+ 415.21198 205.5
[M+K]+ 436.14132 196.0
[M+H-H2O]+ 380.17542 185.5
[M+HCOO]- 442.17636 213.4
[M+CH3COO]- 456.19201 230.4
[M+Na-2H]- 418.15283 200.4
[M]+ 397.17761 200.6
[M]- 397.17871 200.6
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.