CID 146049481

1857272-32-2

Structural Information

Molecular Formula
C14H16N4O2S
SMILES
C1CN(CCN1CC2=CC=CC=C2)C3=NC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C14H16N4O2S/c19-18(20)13-10-15-14(21-13)17-8-6-16(7-9-17)11-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2
InChIKey
FGOOSDISAMLMIX-UHFFFAOYSA-N
Compound name
2-(4-benzylpiperazin-1-yl)-5-nitro-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.0994 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.10668 167.0
[M+Na]+ 327.08862 172.1
[M-H]- 303.09212 172.6
[M+NH4]+ 322.13322 178.7
[M+K]+ 343.06256 163.4
[M+H-H2O]+ 287.09666 161.6
[M+HCOO]- 349.09760 181.5
[M+CH3COO]- 363.11325 194.6
[M+Na-2H]- 325.07407 169.6
[M]+ 304.09885 162.7
[M]- 304.09995 162.7
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.