CID 135447063

Nsc690964

Structural Information

Molecular Formula
C7H7N5S2
SMILES
C1=CNC2=NC(=S)NC(=C21)NC(=S)N
InChI
InChI=1S/C7H7N5S2/c8-6(13)10-5-3-1-2-9-4(3)11-7(14)12-5/h1-2H,(H5,8,9,10,11,12,13,14)
InChIKey
WFEMUIPZUVIHKA-UHFFFAOYSA-N
Compound name
(2-sulfanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.01428 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.02156 140.6
[M+Na]+ 248.00350 152.1
[M-H]- 224.00700 139.2
[M+NH4]+ 243.04810 157.0
[M+K]+ 263.97744 144.0
[M+H-H2O]+ 208.01154 135.1
[M+HCOO]- 270.01248 151.2
[M+CH3COO]- 284.02813 151.9
[M+Na-2H]- 245.98895 143.5
[M]+ 225.01373 138.7
[M]- 225.01483 138.7
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.