CID 9934089

Sc-241

Structural Information

Molecular Formula
C20H27BrN6O2
SMILES
CC1=NC2=C(C(=N1)N(CCOC)CCOC)N=NN2C3=C(C=C(C=C3)C(C)C)Br
InChI
InChI=1S/C20H27BrN6O2/c1-13(2)15-6-7-17(16(21)12-15)27-20-18(24-25-27)19(22-14(3)23-20)26(8-10-28-4)9-11-29-5/h6-7,12-13H,8-11H2,1-5H3
InChIKey
DMJNPPHUVMMIEQ-UHFFFAOYSA-N
Compound name
3-(2-bromo-4-propan-2-ylphenyl)-N,N-bis(2-methoxyethyl)-5-methyltriazolo[4,5-d]pyrimidin-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

462.13788 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.14516 199.8
[M+Na]+ 485.12710 211.3
[M-H]- 461.13060 205.7
[M+NH4]+ 480.17170 209.5
[M+K]+ 501.10104 199.6
[M+H-H2O]+ 445.13514 195.1
[M+HCOO]- 507.13608 216.0
[M+CH3COO]- 521.15173 235.8
[M+Na-2H]- 483.11255 202.5
[M]+ 462.13733 226.7
[M]- 462.13843 226.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe