CID 3062256

80464-10-4

Structural Information

Molecular Formula
C13H18N6OS
SMILES
CCN(C1=CC=CC=N1)C(=O)CCCSC2=NN=NN2C
InChI
InChI=1S/C13H18N6OS/c1-3-19(11-7-4-5-9-14-11)12(20)8-6-10-21-13-15-16-17-18(13)2/h4-5,7,9H,3,6,8,10H2,1-2H3
InChIKey
MWDKLAHJEJZVGV-UHFFFAOYSA-N
Compound name
N-ethyl-4-(1-methyltetrazol-5-yl)sulfanyl-N-pyridin-2-ylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

306.12628 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.13356 169.6
[M+Na]+ 329.11550 177.6
[M-H]- 305.11900 171.5
[M+NH4]+ 324.16010 180.5
[M+K]+ 345.08944 174.0
[M+H-H2O]+ 289.12354 159.1
[M+HCOO]- 351.12448 184.5
[M+CH3COO]- 365.14013 207.1
[M+Na-2H]- 327.10095 170.6
[M]+ 306.12573 174.8
[M]- 306.12683 174.8
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