CID 118903008

Asn90 hydrochloride

Structural Information

Molecular Formula
C17H21N5O3S
SMILES
C[C@@H](C1=CC2=C(C=C1)OCO2)N3CCN(CC3)C4=NN=C(S4)NC(=O)C
InChI
InChI=1S/C17H21N5O3S/c1-11(13-3-4-14-15(9-13)25-10-24-14)21-5-7-22(8-6-21)17-20-19-16(26-17)18-12(2)23/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,19,23)/t11-/m0/s1
InChIKey
PLUUAFJXXNCXSD-NSHDSACASA-N
Compound name
N-[5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

375.1365 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.14378 185.8
[M+Na]+ 398.12572 192.0
[M-H]- 374.12922 192.8
[M+NH4]+ 393.17032 194.4
[M+K]+ 414.09966 190.6
[M+H-H2O]+ 358.13376 177.6
[M+HCOO]- 420.13470 194.7
[M+CH3COO]- 434.15035 194.5
[M+Na-2H]- 396.11117 182.7
[M]+ 375.13595 187.0
[M]- 375.13705 187.0
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