CID 3002245

Nsc690967

Structural Information

Molecular Formula
C15H15N5S2
SMILES
CC1=C(C2=C(N1)NC(=S)N=C2NC(=S)N)CC3=CC=CC=C3
InChI
InChI=1S/C15H15N5S2/c1-8-10(7-9-5-3-2-4-6-9)11-12(17-8)19-15(22)20-13(11)18-14(16)21/h2-6H,7H2,1H3,(H5,16,17,18,19,20,21,22)
InChIKey
GERGJOCGWFGKTD-UHFFFAOYSA-N
Compound name
(5-benzyl-6-methyl-2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.07687 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.08415 169.7
[M+Na]+ 352.06609 180.8
[M-H]- 328.06959 171.4
[M+NH4]+ 347.11069 182.1
[M+K]+ 368.04003 170.3
[M+H-H2O]+ 312.07413 163.3
[M+HCOO]- 374.07507 179.4
[M+CH3COO]- 388.09072 179.3
[M+Na-2H]- 350.05154 170.6
[M]+ 329.07632 169.1
[M]- 329.07742 169.1
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.