CID 131743

Guanylurea cimetidine

Structural Information

Molecular Formula
C10H18N6OS
SMILES
CC1=C(N=CN1)CSCCNC(=NC)NC(=O)N
InChI
InChI=1S/C10H18N6OS/c1-7-8(15-6-14-7)5-18-4-3-13-10(12-2)16-9(11)17/h6H,3-5H2,1-2H3,(H,14,15)(H4,11,12,13,16,17)
InChIKey
GWWANUFLANSTTA-UHFFFAOYSA-N
Compound name
[N'-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

6
Patents

270.12628 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.13356 160.7
[M+Na]+ 293.11550 165.5
[M-H]- 269.11900 161.3
[M+NH4]+ 288.16010 175.4
[M+K]+ 309.08944 162.2
[M+H-H2O]+ 253.12354 151.8
[M+HCOO]- 315.12448 179.7
[M+CH3COO]- 329.14013 203.7
[M+Na-2H]- 291.10095 161.4
[M]+ 270.12573 159.6
[M]- 270.12683 159.6
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

No patent data available for this compound.