CID 15957523

Schembl4663976

Structural Information

Molecular Formula
C8H11N5O2S3
SMILES
CNC1=NC=NC(=C1[N+](=O)[O-])C(=S)N(SC)SC
InChI
InChI=1S/C8H11N5O2S3/c1-9-7-6(12(14)15)5(10-4-11-7)8(16)13(17-2)18-3/h4H,1-3H3,(H,9,10,11)
InChIKey
PROUVNMLVRGWKU-UHFFFAOYSA-N
Compound name
6-(methylamino)-N,N-bis(methylsulfanyl)-5-nitropyrimidine-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

305.00748 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.01476 154.7
[M+Na]+ 327.99670 159.8
[M-H]- 304.00020 155.5
[M+NH4]+ 323.04130 166.0
[M+K]+ 343.97064 149.3
[M+H-H2O]+ 288.00474 150.5
[M+HCOO]- 350.00568 161.4
[M+CH3COO]- 364.02133 202.9
[M+Na-2H]- 325.98215 157.9
[M]+ 305.00693 152.7
[M]- 305.00803 152.7
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

patents stripe