CID 25180665

Chembl407635

Structural Information

Molecular Formula
C13H13N5
SMILES
CC1=CC=C(N1C2=CC=CC(=C2)N3C=NN=N3)C
InChI
InChI=1S/C13H13N5/c1-10-6-7-11(2)18(10)13-5-3-4-12(8-13)17-9-14-15-16-17/h3-9H,1-2H3
InChIKey
JFVPLLSBGRBXBF-UHFFFAOYSA-N
Compound name
1-[3-(2,5-dimethylpyrrol-1-yl)phenyl]tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

239.1171 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.12438 152.4
[M+Na]+ 262.10632 164.5
[M-H]- 238.10982 157.4
[M+NH4]+ 257.15092 167.0
[M+K]+ 278.08026 159.5
[M+H-H2O]+ 222.11436 141.9
[M+HCOO]- 284.11530 174.7
[M+CH3COO]- 298.13095 165.3
[M+Na-2H]- 260.09177 156.0
[M]+ 239.11655 155.4
[M]- 239.11765 155.4
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

No patent data available for this compound.