CID 6518788

314770-10-0

Structural Information

Molecular Formula
C22H25BrN4S
SMILES
CCC(C)(C)C1CCC2=C(C1)C3=C(N=CN=C3S2)N/N=C\C4=CC=C(C=C4)Br
InChI
InChI=1S/C22H25BrN4S/c1-4-22(2,3)15-7-10-18-17(11-15)19-20(24-13-25-21(19)28-18)27-26-12-14-5-8-16(23)9-6-14/h5-6,8-9,12-13,15H,4,7,10-11H2,1-3H3,(H,24,25,27)/b26-12-
InChIKey
UABRSSBCIFQUEZ-ZRGSRPPYSA-N
Compound name
N-[(Z)-(4-bromophenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.09833 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.10561 195.9
[M+Na]+ 479.08755 206.9
[M-H]- 455.09105 205.1
[M+NH4]+ 474.13215 211.0
[M+K]+ 495.06149 192.8
[M+H-H2O]+ 439.09559 193.7
[M+HCOO]- 501.09653 209.2
[M+CH3COO]- 515.11218 207.1
[M+Na-2H]- 477.07300 200.9
[M]+ 456.09778 217.3
[M]- 456.09888 217.3
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.