CID 6877858

478310-48-4

Structural Information

Molecular Formula
C14H13N5OS
SMILES
C1=CC=C2C(=C1)N=NN2CCC(=O)N/N=C/C3=CC=CS3
InChI
InChI=1S/C14H13N5OS/c20-14(17-15-10-11-4-3-9-21-11)7-8-19-13-6-2-1-5-12(13)16-18-19/h1-6,9-10H,7-8H2,(H,17,20)/b15-10+
InChIKey
QUWFMVMJQABVSE-XNTDXEJSSA-N
Compound name
3-(benzotriazol-1-yl)-N-[(E)-thiophen-2-ylmethylideneamino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.08408 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09136 165.3
[M+Na]+ 322.07330 175.1
[M-H]- 298.07680 171.7
[M+NH4]+ 317.11790 182.0
[M+K]+ 338.04724 170.7
[M+H-H2O]+ 282.08134 156.6
[M+HCOO]- 344.08228 187.2
[M+CH3COO]- 358.09793 177.6
[M+Na-2H]- 320.05875 169.2
[M]+ 299.08353 170.7
[M]- 299.08463 170.7
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

No patent data available for this compound.