CID 52445

N-nitrosocimetidine

Structural Information

Molecular Formula
C10H15N7OS
SMILES
CC1=C(N=CN1)CSCCN=C(NC#N)N(C)N=O
InChI
InChI=1S/C10H15N7OS/c1-8-9(15-7-14-8)5-19-4-3-12-10(13-6-11)17(2)16-18/h7H,3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKey
LFTUYYPQNCJQGN-UHFFFAOYSA-N
Compound name
3-cyano-1-methyl-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1-nitrosoguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

34
References

4
Patents

281.10587 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11315 164.8
[M+Na]+ 304.09509 171.1
[M-H]- 280.09859 167.4
[M+NH4]+ 299.13969 178.2
[M+K]+ 320.06903 170.8
[M+H-H2O]+ 264.10313 148.1
[M+HCOO]- 326.10407 182.7
[M+CH3COO]- 340.11972 220.1
[M+Na-2H]- 302.08054 166.5
[M]+ 281.10532 162.4
[M]- 281.10642 162.4
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