CID 473739

Chembl331351

Structural Information

Molecular Formula
C17H13BrCl2N6S
SMILES
C1=CN(C=C1)C2=C(C=C(C=C2Cl)NCC3=C(SC4=NC(=NC(=C34)N)N)Br)Cl
InChI
InChI=1S/C17H13BrCl2N6S/c18-14-9(12-15(21)24-17(22)25-16(12)27-14)7-23-8-5-10(19)13(11(20)6-8)26-3-1-2-4-26/h1-6,23H,7H2,(H4,21,22,24,25)
InChIKey
BNDQSOWRPYRPJM-UHFFFAOYSA-N
Compound name
6-bromo-5-[(3,5-dichloro-4-pyrrol-1-ylanilino)methyl]thieno[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

481.94827 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.95555 190.2
[M+Na]+ 504.93749 206.7
[M-H]- 480.94099 200.4
[M+NH4]+ 499.98209 204.5
[M+K]+ 520.91143 190.3
[M+H-H2O]+ 464.94553 188.8
[M+HCOO]- 526.94647 199.4
[M+CH3COO]- 540.96212 202.5
[M+Na-2H]- 502.92294 191.1
[M]+ 481.94772 213.9
[M]- 481.94882 213.9
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

No patent data available for this compound.