CID 1742937

333762-94-0

Structural Information

Molecular Formula
C13H14N6O4S
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)CN3C=NC(=N3)[N+](=O)[O-])C(=O)N
InChI
InChI=1S/C13H14N6O4S/c14-11(21)10-7-3-1-2-4-8(7)24-12(10)16-9(20)5-18-6-15-13(17-18)19(22)23/h6H,1-5H2,(H2,14,21)(H,16,20)
InChIKey
LNKJHTBUOTUPNE-UHFFFAOYSA-N
Compound name
2-[[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

2
Patents

350.0797 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.08698 170.0
[M+Na]+ 373.06892 177.7
[M+NH4]+ 368.11352 174.7
[M+K]+ 389.04286 179.6
[M-H]- 349.07242 171.9
[M+Na-2H]- 371.05437 172.9
[M]+ 350.07915 171.2
[M]- 350.08025 171.2
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

patents stripe