CID 3022228

Brn 4712539

Structural Information

Molecular Formula
C13H9ClN4O3
SMILES
C1=CC(=CC=C1C2=CC=C(O2)C3=NN=NN3CC(=O)O)Cl
InChI
InChI=1S/C13H9ClN4O3/c14-9-3-1-8(2-4-9)10-5-6-11(21-10)13-15-16-17-18(13)7-12(19)20/h1-6H,7H2,(H,19,20)
InChIKey
JMQCJHOOWPBVLB-UHFFFAOYSA-N
Compound name
2-[5-[5-(4-chlorophenyl)furan-2-yl]tetrazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.03632 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.04360 163.1
[M+Na]+ 327.02554 174.7
[M-H]- 303.02904 168.7
[M+NH4]+ 322.07014 174.8
[M+K]+ 342.99948 170.4
[M+H-H2O]+ 287.03358 153.6
[M+HCOO]- 349.03452 179.2
[M+CH3COO]- 363.05017 175.2
[M+Na-2H]- 325.01099 165.3
[M]+ 304.03577 169.0
[M]- 304.03687 169.0
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