CID 3065991

4-(2,3-dihydroxypropoxy)phenylbiguanide

Structural Information

Molecular Formula
C11H17N5O3
SMILES
C1=CC(=CC=C1N(C(=N)N)C(=N)N)OCC(CO)O
InChI
InChI=1S/C11H17N5O3/c12-10(13)16(11(14)15)7-1-3-9(4-2-7)19-6-8(18)5-17/h1-4,8,17-18H,5-6H2,(H3,12,13)(H3,14,15)
InChIKey
XCRSSTRXHVFICA-UHFFFAOYSA-N
Compound name
1-carbamimidoyl-1-[4-(2,3-dihydroxypropoxy)phenyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.13315 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.14043 159.9
[M+Na]+ 290.12237 162.0
[M-H]- 266.12587 161.1
[M+NH4]+ 285.16697 172.9
[M+K]+ 306.09631 161.4
[M+H-H2O]+ 250.13041 151.7
[M+HCOO]- 312.13135 183.0
[M+CH3COO]- 326.14700 208.5
[M+Na-2H]- 288.10782 160.4
[M]+ 267.13260 153.3
[M]- 267.13370 153.3
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.