CID 3790714

Benzotriazol-1-ylpyrrolidin-1-ylmethanethione

Structural Information

Molecular Formula
C11H12N4S
SMILES
C1CCN(C1)C(=S)N2C3=CC=CC=C3N=N2
InChI
InChI=1S/C11H12N4S/c16-11(14-7-3-4-8-14)15-10-6-2-1-5-9(10)12-13-15/h1-2,5-6H,3-4,7-8H2
InChIKey
CVAUDFJIDMTIES-UHFFFAOYSA-N
Compound name
benzotriazol-1-yl(pyrrolidin-1-yl)methanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

232.07826 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.08554 150.8
[M+Na]+ 255.06748 161.5
[M-H]- 231.07098 154.3
[M+NH4]+ 250.11208 169.0
[M+K]+ 271.04142 157.6
[M+H-H2O]+ 215.07552 142.9
[M+HCOO]- 277.07646 165.7
[M+CH3COO]- 291.09211 163.2
[M+Na-2H]- 253.05293 151.4
[M]+ 232.07771 151.9
[M]- 232.07881 151.9
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

patents stripe