CID 11508703

Schembl29379810

Structural Information

Molecular Formula
C14H20N4O5S
SMILES
CC1=C(C=C2CCCCC(C2=N1)COS(=O)(=O)O)C(=O)N=C(N)N
InChI
InChI=1S/C14H20N4O5S/c1-8-11(13(19)18-14(15)16)6-9-4-2-3-5-10(12(9)17-8)7-23-24(20,21)22/h6,10H,2-5,7H2,1H3,(H,20,21,22)(H4,15,16,18,19)
InChIKey
RHXRMOPPAISNSS-UHFFFAOYSA-N
Compound name
[3-(diaminomethylidenecarbamoyl)-2-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

17
Patents

356.11545 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.12273 177.9
[M+Na]+ 379.10467 180.5
[M-H]- 355.10817 180.6
[M+NH4]+ 374.14927 188.2
[M+K]+ 395.07861 184.3
[M+H-H2O]+ 339.11271 170.1
[M+HCOO]- 401.11365 190.5
[M+CH3COO]- 415.12930 217.1
[M+Na-2H]- 377.09012 179.0
[M]+ 356.11490 174.4
[M]- 356.11600 174.4
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