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

3
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

literature stripe

Patent stripe

patents stripe