CID 33033

5-cyanogramine

Structural Information

Molecular Formula
C12H13N3
SMILES
CN(C)CC1=CNC2=C1C=C(C=C2)C#N
InChI
InChI=1S/C12H13N3/c1-15(2)8-10-7-14-12-4-3-9(6-13)5-11(10)12/h3-5,7,14H,8H2,1-2H3
InChIKey
JOPBIDDQPQFQHZ-UHFFFAOYSA-N
Compound name
3-[(dimethylamino)methyl]-1H-indole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

199.11095 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.11823 147.5
[M+Na]+ 222.10017 158.6
[M-H]- 198.10367 150.2
[M+NH4]+ 217.14477 166.0
[M+K]+ 238.07411 153.5
[M+H-H2O]+ 182.10821 133.9
[M+HCOO]- 244.10915 167.8
[M+CH3COO]- 258.12480 200.7
[M+Na-2H]- 220.08562 152.6
[M]+ 199.11040 143.8
[M]- 199.11150 143.8
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