CID 3070081

85697-02-5

Structural Information

Molecular Formula
C7H13N5OS
SMILES
CCN1C(=NN=N1)CSCCC(=O)N
InChI
InChI=1S/C7H13N5OS/c1-2-12-7(9-10-11-12)5-14-4-3-6(8)13/h2-5H2,1H3,(H2,8,13)
InChIKey
DLILMAIALIVQNX-UHFFFAOYSA-N
Compound name
3-[(1-ethyltetrazol-5-yl)methylsulfanyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

215.08408 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.091356 146.1
[M+Na]+ 238.073298 155.0
[M-H]- 214.076804 144.5
[M+NH4]+ 233.117903 161.5
[M+K]+ 254.047238 152.3
[M+H-H2O]+ 198.081340 137.8
[M+HCOO]- 260.082281 161.6
[M+CH3COO]- 274.097931 187.6
[M+Na-2H]- 236.058746 146.9
[M]+ 215.08353142 149.0
[M]- 215.08462858 149.0
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