CID 102437503

80483-97-2

Structural Information

Molecular Formula
C12H16N4OS
SMILES
CC1=C(SC2N1CC3=CN=C(N=C3N2)C)CCO
InChI
InChI=1S/C12H16N4OS/c1-7-10(3-4-17)18-12-15-11-9(6-16(7)12)5-13-8(2)14-11/h5,12,17H,3-4,6H2,1-2H3,(H,13,14,15)
InChIKey
GUZDNRNUKYNCQD-UHFFFAOYSA-N
Compound name
2-(6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),5,9,11-tetraen-5-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.1045 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.11178 160.0
[M+Na]+ 287.09372 170.4
[M-H]- 263.09722 157.9
[M+NH4]+ 282.13832 175.3
[M+K]+ 303.06766 164.4
[M+H-H2O]+ 247.10176 153.2
[M+HCOO]- 309.10270 168.4
[M+CH3COO]- 323.11835 170.0
[M+Na-2H]- 285.07917 161.3
[M]+ 264.10395 160.7
[M]- 264.10505 160.7
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

No patent data available for this compound.