CID 121633

Thiazole, 2-(5-nitro-2-thienyl)-4-piperidinomethyl-, hydrochloride

Structural Information

Molecular Formula
C13H15N3O2S2
SMILES
C1CCN(CC1)CC2=CSC(=N2)C3=CC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C13H15N3O2S2/c17-16(18)12-5-4-11(20-12)13-14-10(9-19-13)8-15-6-2-1-3-7-15/h4-5,9H,1-3,6-8H2
InChIKey
VPHQSDGGKQJUAD-UHFFFAOYSA-N
Compound name
2-(5-nitrothiophen-2-yl)-4-(piperidin-1-ylmethyl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.06058 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.06786 167.3
[M+Na]+ 332.04980 174.6
[M-H]- 308.05330 175.1
[M+NH4]+ 327.09440 182.9
[M+K]+ 348.02374 165.9
[M+H-H2O]+ 292.05784 164.5
[M+HCOO]- 354.05878 180.6
[M+CH3COO]- 368.07443 193.3
[M+Na-2H]- 330.03525 167.0
[M]+ 309.06003 165.6
[M]- 309.06113 165.6
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