CID 135429983

Nsc630297

Structural Information

Molecular Formula
C14H17N5O2
SMILES
CC1=C(C(=CC=C1)C)NC(=O)CCC(=O)NC(=NC#N)N
InChI
InChI=1S/C14H17N5O2/c1-9-4-3-5-10(2)13(9)18-11(20)6-7-12(21)19-14(16)17-8-15/h3-5H,6-7H2,1-2H3,(H,18,20)(H3,16,17,19,21)
InChIKey
WXCSRSIKIQIWKZ-UHFFFAOYSA-N
Compound name
N'-(N'-cyanocarbamimidoyl)-N-(2,6-dimethylphenyl)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.1382 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.14548 174.8
[M+Na]+ 310.12742 180.6
[M-H]- 286.13092 178.1
[M+NH4]+ 305.17202 187.7
[M+K]+ 326.10136 179.1
[M+H-H2O]+ 270.13546 160.1
[M+HCOO]- 332.13640 196.1
[M+CH3COO]- 346.15205 222.8
[M+Na-2H]- 308.11287 174.8
[M]+ 287.13765 168.1
[M]- 287.13875 168.1
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

No patent data available for this compound.