CID 98042436

1-{[(2s)-pyrrolidin-2-yl]methyl}-1h-1,2,3-triazole dihydrochloride

Structural Information

Molecular Formula
C7H12N4
SMILES
C1C[C@H](NC1)CN2C=CN=N2
InChI
InChI=1S/C7H12N4/c1-2-7(8-3-1)6-11-5-4-9-10-11/h4-5,7-8H,1-3,6H2/t7-/m0/s1
InChIKey
MJIWVLBPVFCYJB-ZETCQYMHSA-N
Compound name
1-[[(2S)-pyrrolidin-2-yl]methyl]triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

152.1062 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.113476 132.6
[M+Na]+ 175.095418 139.5
[M-H]- 151.098924 132.3
[M+NH4]+ 170.140023 150.6
[M+K]+ 191.069358 137.6
[M+H-H2O]+ 135.103460 123.2
[M+HCOO]- 197.104401 151.1
[M+CH3COO]- 211.120051 144.4
[M+Na-2H]- 173.080866 136.1
[M]+ 152.10565142 128.2
[M]- 152.10674858 128.2
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