CID 3048691

Brn 0544876

Structural Information

Molecular Formula
C10H10N6S
SMILES
CC1=NC2=C(C=C1)SC3=C(N=C(N=C3N2)N)N
InChI
InChI=1S/C10H10N6S/c1-4-2-3-5-8(13-4)15-9-6(17-5)7(11)14-10(12)16-9/h2-3H,1H3,(H5,11,12,13,14,15,16)
InChIKey
RGBIYOVCIRBCTL-UHFFFAOYSA-N
Compound name
13-methyl-9-thia-2,4,6,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene-5,7-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.06877 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.07605 151.3
[M+Na]+ 269.05799 162.5
[M-H]- 245.06149 149.9
[M+NH4]+ 264.10259 164.9
[M+K]+ 285.03193 155.3
[M+H-H2O]+ 229.06603 143.7
[M+HCOO]- 291.06697 162.8
[M+CH3COO]- 305.08262 161.7
[M+Na-2H]- 267.04344 158.0
[M]+ 246.06822 148.9
[M]- 246.06932 148.9
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.