CID 73007

42362-20-9

Structural Information

Molecular Formula
C10H10N6OS
SMILES
COC1=NC2=C(C=C1)NC3=NC(=NC(=C3S2)N)N
InChI
InChI=1S/C10H10N6OS/c1-17-5-3-2-4-9(14-5)18-6-7(11)15-10(12)16-8(6)13-4/h2-3H,1H3,(H5,11,12,13,15,16)
InChIKey
LHABWFJUCMQSEM-UHFFFAOYSA-N
Compound name
12-methoxy-9-thia-2,4,6,11-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

1
References

3
Patents

262.0637 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.07098 153.9
[M+Na]+ 285.05292 164.9
[M-H]- 261.05642 152.5
[M+NH4]+ 280.09752 166.8
[M+K]+ 301.02686 158.3
[M+H-H2O]+ 245.06096 146.2
[M+HCOO]- 307.06190 165.7
[M+CH3COO]- 321.07755 164.1
[M+Na-2H]- 283.03837 160.8
[M]+ 262.06315 153.0
[M]- 262.06425 153.0
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

patents stripe