CID 656911

N-{(4s)-4-amino-5-[(2-aminoethyl)amino]pentyl}-n'-nitroguanidine

Structural Information

Molecular Formula
C8H21N7O2
SMILES
C(C[C@@H](CNCCN)N)CN=C(N)N[N+](=O)[O-]
InChI
InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
InChIKey
RMSWBHUVFNFNIZ-ZETCQYMHSA-N
Compound name
2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

709
Patents

247.17567 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.18295 147.2
[M+Na]+ 270.16489 147.9
[M-H]- 246.16839 146.8
[M+NH4]+ 265.20949 161.2
[M+K]+ 286.13883 144.1
[M+H-H2O]+ 230.17293 143.2
[M+HCOO]- 292.17387 175.2
[M+CH3COO]- 306.18952 204.4
[M+Na-2H]- 268.15034 151.5
[M]+ 247.17512 139.9
[M]- 247.17622 139.9
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