CID 46937165

1-[(4s)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine

Structural Information

Molecular Formula
C13H17N5OS
SMILES
C1=CC=C2C(=C1)N=C(S2)C(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C13H17N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8H,3-4,7,14H2,(H4,15,16,17)/t8-/m0/s1
InChIKey
MAJHCCQPIDXPAN-QMMMGPOBSA-N
Compound name
2-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

291.1154 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.12268 163.8
[M+Na]+ 314.10462 169.5
[M-H]- 290.10812 167.0
[M+NH4]+ 309.14922 179.8
[M+K]+ 330.07856 165.7
[M+H-H2O]+ 274.11266 155.7
[M+HCOO]- 336.11360 183.6
[M+CH3COO]- 350.12925 211.2
[M+Na-2H]- 312.09007 164.9
[M]+ 291.11485 163.5
[M]- 291.11595 163.5
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