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
2
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]+ 263.09612 158.8
[M+Na]+ 285.07806 170.6
[M-H]- 261.08156 158.5
[M+NH4]+ 280.12266 174.9
[M+K]+ 301.05200 165.2
[M+H-H2O]+ 245.08610 151.6
[M+HCOO]- 307.08704 170.0
[M+CH3COO]- 321.10269 170.0
[M+Na-2H]- 283.06351 161.4
[M]+ 262.08829 162.5
[M]- 262.08939 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.