CID 3062254

80464-03-5

Structural Information

Molecular Formula
C11H15N5O2S
SMILES
CN1C(=NN=N1)SCCCC(=O)NCC2=CC=CO2
InChI
InChI=1S/C11H15N5O2S/c1-16-11(13-14-15-16)19-7-3-5-10(17)12-8-9-4-2-6-18-9/h2,4,6H,3,5,7-8H2,1H3,(H,12,17)
InChIKey
IZQBIHAPLPPWQA-UHFFFAOYSA-N
Compound name
N-(furan-2-ylmethyl)-4-(1-methyltetrazol-5-yl)sulfanylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

281.09464 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.10192 161.2
[M+Na]+ 304.08386 170.9
[M-H]- 280.08736 164.8
[M+NH4]+ 299.12846 174.7
[M+K]+ 320.05780 168.8
[M+H-H2O]+ 264.09190 152.5
[M+HCOO]- 326.09284 179.4
[M+CH3COO]- 340.10849 197.1
[M+Na-2H]- 302.06931 162.3
[M]+ 281.09409 168.2
[M]- 281.09519 168.2
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