CID 199133

T(sub 52)

Structural Information

Molecular Formula
C10H11N5O2S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCSC#N
InChI
InChI=1S/C10H11N5O2S/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)3-4-18-5-11/h6H,3-4H2,1-2H3
InChIKey
UMTCUOGPPFMKEN-UHFFFAOYSA-N
Compound name
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.06335 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.07063 156.1
[M+Na]+ 288.05257 170.9
[M-H]- 264.05607 156.1
[M+NH4]+ 283.09717 169.8
[M+K]+ 304.02651 166.6
[M+H-H2O]+ 248.06061 141.6
[M+HCOO]- 310.06155 168.9
[M+CH3COO]- 324.07720 206.6
[M+Na-2H]- 286.03802 157.7
[M]+ 265.06280 158.4
[M]- 265.06390 158.4
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.