CID 6055554

Nsc95383

Structural Information

Molecular Formula
C7H7N7S
SMILES
C1=NC2=NC=NC(=C2N1)/C=N\NC(=S)N
InChI
InChI=1S/C7H7N7S/c8-7(15)14-13-1-4-5-6(11-2-9-4)12-3-10-5/h1-3H,(H3,8,14,15)(H,9,10,11,12)/b13-1-
InChIKey
VBUZPHKNRIWGHN-ATVWYZQASA-N
Compound name
[(Z)-7H-purin-6-ylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

221.04837 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.05565 142.2
[M+Na]+ 244.03759 152.6
[M-H]- 220.04109 142.3
[M+NH4]+ 239.08219 157.8
[M+K]+ 260.01153 147.5
[M+H-H2O]+ 204.04563 134.1
[M+HCOO]- 266.04657 161.2
[M+CH3COO]- 280.06222 154.1
[M+Na-2H]- 242.02304 149.2
[M]+ 221.04782 142.1
[M]- 221.04892 142.1
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.