CID 3055175

Rolgamidine

Structural Information

Molecular Formula
C9H16N4O
SMILES
C[C@@H]1C=C[C@H](N1CC(=O)N=C(N)N)C
InChI
InChI=1S/C9H16N4O/c1-6-3-4-7(2)13(6)5-8(14)12-9(10)11/h3-4,6-7H,5H2,1-2H3,(H4,10,11,12,14)/t6-,7-/m1/s1
InChIKey
QHMGFQBUOCYLDT-RNFRBKRXSA-N
Compound name
N-(diaminomethylidene)-2-[(2R,5R)-2,5-dimethyl-2,5-dihydropyrrol-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

842
Patents

196.13242 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.139696 145.6
[M+Na]+ 219.121638 151.7
[M-H]- 195.125144 148.6
[M+NH4]+ 214.166243 164.9
[M+K]+ 235.095578 150.6
[M+H-H2O]+ 179.129680 138.3
[M+HCOO]- 241.130621 170.0
[M+CH3COO]- 255.146271 193.6
[M+Na-2H]- 217.107086 146.1
[M]+ 196.13187142 142.2
[M]- 196.13296858 142.2
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