CID 11971107

92715-31-6

Structural Information

Molecular Formula
C16H23N7S
SMILES
CN=C(NCCSCC1(N=C2C=CC=CC2=N1)CN(C)C)NC#N
InChI
InChI=1S/C16H23N7S/c1-18-15(20-12-17)19-8-9-24-11-16(10-23(2)3)21-13-6-4-5-7-14(13)22-16/h4-7H,8-11H2,1-3H3,(H2,18,19,20)
InChIKey
XXPKICOZMLCSSM-UHFFFAOYSA-N
Compound name
1-cyano-3-[2-[[2-[(dimethylamino)methyl]benzimidazol-2-yl]methylsulfanyl]ethyl]-2-methylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.17355 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.18083 182.8
[M+Na]+ 368.16277 190.6
[M-H]- 344.16627 185.8
[M+NH4]+ 363.20737 197.0
[M+K]+ 384.13671 186.7
[M+H-H2O]+ 328.17081 166.9
[M+HCOO]- 390.17175 200.0
[M+CH3COO]- 404.18740 231.7
[M+Na-2H]- 366.14822 187.1
[M]+ 345.17300 182.6
[M]- 345.17410 182.6
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.