CID 66706

Thiochrome

Structural Information

Molecular Formula
C12H14N4OS
SMILES
CC1=C(SC2=NC3=NC(=NC=C3CN12)C)CCO
InChI
InChI=1S/C12H14N4OS/c1-7-10(3-4-17)18-12-15-11-9(6-16(7)12)5-13-8(2)14-11/h5,17H,3-4,6H2,1-2H3
InChIKey
GTQXMAIXVFLYKF-UHFFFAOYSA-N
Compound name
2-(6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,5,9,11-pentaen-5-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

68
References

448
Patents

262.08884 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.096116 158.8
[M+Na]+ 285.078058 170.6
[M-H]- 261.081564 158.5
[M+NH4]+ 280.122663 174.9
[M+K]+ 301.051998 165.2
[M+H-H2O]+ 245.086100 151.6
[M+HCOO]- 307.087041 170.0
[M+CH3COO]- 321.102691 170.0
[M+Na-2H]- 283.063506 161.4
[M]+ 262.08829142 162.5
[M]- 262.08938858 162.5
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