CID 13217493

75850-09-8

Structural Information

Molecular Formula
C11H17N5OS
SMILES
CCOC(=NCCSCC1=C(NC=N1)C)NC#N
InChI
InChI=1S/C11H17N5OS/c1-3-17-11(14-7-12)13-4-5-18-6-10-9(2)15-8-16-10/h8H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
SOUJXACLWVBFMD-UHFFFAOYSA-N
Compound name
ethyl N-cyano-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

267.1154 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.12268 161.3
[M+Na]+ 290.10462 168.8
[M-H]- 266.10812 161.8
[M+NH4]+ 285.14922 175.3
[M+K]+ 306.07856 166.5
[M+H-H2O]+ 250.11266 146.1
[M+HCOO]- 312.11360 175.8
[M+CH3COO]- 326.12925 209.1
[M+Na-2H]- 288.09007 162.0
[M]+ 267.11485 158.9
[M]- 267.11595 158.9
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