CID 912889

Bis(1-benzotriazolyl)methanethione

Structural Information

Molecular Formula
C13H8N6S
SMILES
C1=CC=C2C(=C1)N=NN2C(=S)N3C4=CC=CC=C4N=N3
InChI
InChI=1S/C13H8N6S/c20-13(18-11-7-3-1-5-9(11)14-16-18)19-12-8-4-2-6-10(12)15-17-19/h1-8H
InChIKey
ZRXHYHZENMJKMG-UHFFFAOYSA-N
Compound name
bis(benzotriazol-1-yl)methanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

97
Patents

280.0531 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.06038 161.2
[M+Na]+ 303.04232 176.4
[M-H]- 279.04582 164.7
[M+NH4]+ 298.08692 176.0
[M+K]+ 319.01626 169.9
[M+H-H2O]+ 263.05036 152.7
[M+HCOO]- 325.05130 176.8
[M+CH3COO]- 339.06695 173.6
[M+Na-2H]- 301.02777 165.3
[M]+ 280.05255 167.2
[M]- 280.05365 167.2
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