CID 318839

1-(1h-1,2,3,4-tetrazol-5-yl)isoquinoline

Structural Information

Molecular Formula
C10H7N5
SMILES
C1=CC=C2C(=C1)C=CN=C2C3=NNN=N3
InChI
InChI=1S/C10H7N5/c1-2-4-8-7(3-1)5-6-11-9(8)10-12-14-15-13-10/h1-6H,(H,12,13,14,15)
InChIKey
VZPRORJCFJCESW-UHFFFAOYSA-N
Compound name
1-(2H-tetrazol-5-yl)isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

197.07014 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.07742 140.7
[M+Na]+ 220.05936 152.2
[M-H]- 196.06286 141.1
[M+NH4]+ 215.10396 155.1
[M+K]+ 236.03330 146.3
[M+H-H2O]+ 180.06740 130.7
[M+HCOO]- 242.06834 160.1
[M+CH3COO]- 256.08399 152.9
[M+Na-2H]- 218.04481 150.8
[M]+ 197.06959 140.5
[M]- 197.07069 140.5
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