CID 11508703

[3-(diaminomethylidenecarbamoyl)-2-methyl-6,7,8,9-tetrahydro-5h-cyclohepta[b]pyridin-9-yl]methyl hydrogen sulfate

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

9
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

No literature data available for this compound.

Patent stripe

patents stripe