CID 20234085

Methylpiperazino-ranitidine

Structural Information

Molecular Formula
C17H29N5O3S
SMILES
CN1CCN(CC1)/C(=C/[N+](=O)[O-])/NCCSCC2=CC=C(O2)CN(C)C
InChI
InChI=1S/C17H29N5O3S/c1-19(2)12-15-4-5-16(25-15)14-26-11-6-18-17(13-22(23)24)21-9-7-20(3)8-10-21/h4-5,13,18H,6-12,14H2,1-3H3/b17-13+
InChIKey
LBKISORLSHHLLV-GHRIWEEISA-N
Compound name
(E)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-(4-methylpiperazin-1-yl)-2-nitroethenamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

383.1991 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.20638 191.7
[M+Na]+ 406.18832 192.3
[M-H]- 382.19182 196.3
[M+NH4]+ 401.23292 200.4
[M+K]+ 422.16226 186.1
[M+H-H2O]+ 366.19636 186.4
[M+HCOO]- 428.19730 205.8
[M+CH3COO]- 442.21295 219.1
[M+Na-2H]- 404.17377 191.5
[M]+ 383.19855 190.6
[M]- 383.19965 190.6
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