CID 64966

Thiazolyl blue cation

Structural Information

Molecular Formula
C18H16N5S
SMILES
CC1=C(SC(=N1)[N+]2=NC(=NN2C3=CC=CC=C3)C4=CC=CC=C4)C
InChI
InChI=1S/C18H16N5S/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16/h3-12H,1-2H3/q+1
InChIKey
FTZIQBGFCYJWKA-UHFFFAOYSA-N
Compound name
2-(3,5-diphenyltetrazol-2-ium-2-yl)-4,5-dimethyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

7798
References

66093
Patents

334.11264 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.11992 178.1
[M+Na]+ 357.10186 190.9
[M-H]- 333.10536 187.3
[M+NH4]+ 352.14646 189.4
[M+K]+ 373.07580 178.3
[M+H-H2O]+ 317.10990 170.4
[M+HCOO]- 379.11084 195.2
[M+CH3COO]- 393.12649 189.5
[M+Na-2H]- 355.08731 180.0
[M]+ 334.11209 181.4
[M]- 334.11319 181.4
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