CID 135413503

Etintidine

Structural Information

Molecular Formula
C12H16N6S
SMILES
CC1=C(N=CN1)CSCCN=C(NCC#C)NC#N
InChI
InChI=1S/C12H16N6S/c1-3-4-14-12(16-8-13)15-5-6-19-7-11-10(2)17-9-18-11/h1,9H,4-7H2,2H3,(H,17,18)(H2,14,15,16)
InChIKey
KEDVUOWPLAHMLZ-UHFFFAOYSA-N
Compound name
1-cyano-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-prop-2-ynylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

1010
Patents

276.11572 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.12300 172.3
[M+Na]+ 299.10494 179.1
[M-H]- 275.10844 172.5
[M+NH4]+ 294.14954 181.5
[M+K]+ 315.07888 176.8
[M+H-H2O]+ 259.11298 154.7
[M+HCOO]- 321.11392 179.1
[M+CH3COO]- 335.12957 225.1
[M+Na-2H]- 297.09039 170.5
[M]+ 276.11517 163.8
[M]- 276.11627 163.8
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