CID 727001

142321-23-1

Structural Information

Molecular Formula
C9H7N3
SMILES
C#CCN1C2=CC=CC=C2N=N1
InChI
InChI=1S/C9H7N3/c1-2-7-12-9-6-4-3-5-8(9)10-11-12/h1,3-6H,7H2
InChIKey
HGIJKQXOOIWWGO-UHFFFAOYSA-N
Compound name
1-prop-2-ynylbenzotriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

145
Patents

157.064 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.071276 130.3
[M+Na]+ 180.053218 142.9
[M-H]- 156.056724 128.7
[M+NH4]+ 175.097823 147.5
[M+K]+ 196.027158 137.5
[M+H-H2O]+ 140.061260 115.7
[M+HCOO]- 202.062201 146.7
[M+CH3COO]- 216.077851 142.1
[M+Na-2H]- 178.038666 137.5
[M]+ 157.06345142 126.3
[M]- 157.06454858 126.3
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